11619 lines
602 KiB
Plaintext
11619 lines
602 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
||
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 19:14:35 2020
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Host name : nazare070.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/HCl/QZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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||
Processor | x86_64
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64-bit integers | ON
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||
MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icc
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||
C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
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||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3
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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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CO/Scan
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Dalton Run w/o symmetry
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AtomTypes=2 Charge=0 Cartesian
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Charge=1.0 Atoms=1
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H 0.0000000 0.0000000000 0.000
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Charge=17.0 Atoms=1
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Cl 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: CO/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: 1.00000
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Number of symmetry independent centers: 1
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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 = 1 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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Atomic type no. 2
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--------------------
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Nuclear charge: 17.00000
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Number of symmetry independent centers: 1
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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 = 17 :
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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: C(oo,v)
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Symmetry Independent Centres
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----------------------------
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17 : 0.00000000 0.00000000 0.06162923 Isotope 1
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1 : 0.00000000 0.00000000 -2.13837077 Isotope 1
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The following elements were found: X Y
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: C(oo,v)
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@ Represented as: C2v
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
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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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* Group multiplication table
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| E C2z Oxz Oyz
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-----+--------------------
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E | E C2z Oxz Oyz
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C2z | C2z E Oyz Oxz
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Oxz | Oxz Oyz E C2z
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Oyz | Oyz Oxz C2z E
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* Character table
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| E C2z Oxz Oyz
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-----+--------------------
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A1 | 1 1 1 1
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B1 | 1 -1 1 -1
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B2 | 1 -1 -1 1
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A2 | 1 1 -1 -1
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* Direct product table
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|
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| A1 B1 B2 A2
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-----+--------------------
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A1 | A1 B1 B2 A2
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B1 | B1 A1 A2 B2
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B2 | B2 A2 A1 B1
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A2 | A2 B2 B1 A1
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Isotopic Masses
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---------------
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H 1.007825
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Cl 34.968853
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Total mass: 35.976678 amu
|
||
Natural abundance: 75.759 %
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||
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Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
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Atoms and basis sets
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--------------------
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Number of atom types : 2
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Total number of atoms: 2
|
||
|
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Basis set used is "cc-pVQZ" from the basis set library.
|
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|
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label atoms charge prim cont basis
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||
----------------------------------------------------------------------
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H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
|
||
Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g]
|
||
----------------------------------------------------------------------
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||
total: 2 18.0000 139 109
|
||
----------------------------------------------------------------------
|
||
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
|
||
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.1383707690
|
||
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0616292310
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H z 3
|
||
2 Cl z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 H x 1
|
||
4 Cl x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 H y 2
|
||
6 Cl y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
H Cl
|
||
------ ------
|
||
H : 0.000000
|
||
Cl : 1.164190 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
|
||
between atoms 2 and 1, "Cl " and "H ".
|
||
|
||
Min HX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: Cl H 1.164190
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 1.327679 0.000000 1.000000 0.000000
|
||
IC 1.327679 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 380648.49 MHz ( 12.697067 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 7.727272727273 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 48 25 25 11
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H s 1
|
||
2 H s 2
|
||
3 H s 3
|
||
4 H s 4
|
||
5 H pz 7
|
||
6 H pz 10
|
||
7 H pz 13
|
||
8 H dxx 14
|
||
9 H dyy 17
|
||
10 H dzz 19
|
||
11 H dxx 20
|
||
12 H dyy 23
|
||
13 H dzz 25
|
||
14 H fxxz 28
|
||
15 H fyyz 33
|
||
16 H fzzz 35
|
||
17 Cl s 36
|
||
18 Cl s 37
|
||
19 Cl s 38
|
||
20 Cl s 39
|
||
21 Cl s 40
|
||
22 Cl s 41
|
||
23 Cl pz 44
|
||
24 Cl pz 47
|
||
25 Cl pz 50
|
||
26 Cl pz 53
|
||
27 Cl pz 56
|
||
28 Cl dxx 57
|
||
29 Cl dyy 60
|
||
30 Cl dzz 62
|
||
31 Cl dxx 63
|
||
32 Cl dyy 66
|
||
33 Cl dzz 68
|
||
34 Cl dxx 69
|
||
35 Cl dyy 72
|
||
36 Cl dzz 74
|
||
37 Cl fxxz 77
|
||
38 Cl fyyz 82
|
||
39 Cl fzzz 84
|
||
40 Cl fxxz 87
|
||
41 Cl fyyz 92
|
||
42 Cl fzzz 94
|
||
43 Cl g500 95
|
||
44 Cl g500 98
|
||
45 Cl g500 100
|
||
46 Cl g500 105
|
||
47 Cl g500 107
|
||
48 Cl g500 109
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
49 H px 5
|
||
50 H px 8
|
||
51 H px 11
|
||
52 H dxz 16
|
||
53 H dxz 22
|
||
54 H fxxx 26
|
||
55 H fxyy 29
|
||
56 H fxzz 31
|
||
57 Cl px 42
|
||
58 Cl px 45
|
||
59 Cl px 48
|
||
60 Cl px 51
|
||
61 Cl px 54
|
||
62 Cl dxz 59
|
||
63 Cl dxz 65
|
||
64 Cl dxz 71
|
||
65 Cl fxxx 75
|
||
66 Cl fxyy 78
|
||
67 Cl fxzz 80
|
||
68 Cl fxxx 85
|
||
69 Cl fxyy 88
|
||
70 Cl fxzz 90
|
||
71 Cl g500 97
|
||
72 Cl g500 102
|
||
73 Cl g500 104
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
74 H py 6
|
||
75 H py 9
|
||
76 H py 12
|
||
77 H dyz 18
|
||
78 H dyz 24
|
||
79 H fxxy 27
|
||
80 H fyyy 32
|
||
81 H fyzz 34
|
||
82 Cl py 43
|
||
83 Cl py 46
|
||
84 Cl py 49
|
||
85 Cl py 52
|
||
86 Cl py 55
|
||
87 Cl dyz 61
|
||
88 Cl dyz 67
|
||
89 Cl dyz 73
|
||
90 Cl fxxy 76
|
||
91 Cl fyyy 81
|
||
92 Cl fyzz 83
|
||
93 Cl fxxy 86
|
||
94 Cl fyyy 91
|
||
95 Cl fyzz 93
|
||
96 Cl g500 99
|
||
97 Cl g500 106
|
||
98 Cl g500 108
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
99 H dxy 15
|
||
100 H dxy 21
|
||
101 H fxyz 30
|
||
102 Cl dxy 58
|
||
103 Cl dxy 64
|
||
104 Cl dxy 70
|
||
105 Cl fxyz 79
|
||
106 Cl fxyz 89
|
||
107 Cl g500 96
|
||
108 Cl g500 101
|
||
109 Cl g500 103
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (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
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z -1.09067384 -2.77221621 -9.24711792
|
||
|
||
|
||
Time used in DERHAM is 0.12 seconds
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% )
|
||
HERMIT - Megabytes written: 47.178
|
||
|
||
Time used in TWOINT is 1.90 seconds
|
||
Total CPU time used in HERMIT: 2.21 seconds
|
||
Total wall time used in HERMIT: 0.57 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 9 3 3 1
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-104.884403 -10.690540 -8.073244 -2.519022 -0.694003
|
||
-0.274069 -0.222224 -0.100529 -0.018114
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-8.072200 -0.506400 -0.055556
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-8.072200 -0.506400 -0.055556
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 4
|
||
-0.055556
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 19:14:36 2020
|
||
Host name : nazare070.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/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 EWMO " 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 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 109 | 48 25 25 11
|
||
@ Number of basis functions 109 | 48 25 25 11
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 5 2 2 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 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 0.81 seconds
|
||
WALL time used in FORMSUP is 0.23 seconds
|
||
@ 1 -459.987993062 1.69D+00 -4.60D+02 5 2 2 0
|
||
Virial theorem: -V/T = 2.003305
|
||
@ MULPOP H 0.11; Cl -0.11;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -460.095365601 3.33D-01 -1.07D-01 5 2 2 0
|
||
Virial theorem: -V/T = 1.998596
|
||
@ MULPOP H 0.16; Cl -0.16;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -460.102546454 9.21D-02 -7.18D-03 5 2 2 0
|
||
Virial theorem: -V/T = 1.999826
|
||
@ MULPOP H 0.17; Cl -0.17;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -460.103326277 2.46D-02 -7.80D-04 5 2 2 0
|
||
Virial theorem: -V/T = 1.999503
|
||
@ MULPOP H 0.18; Cl -0.18;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -460.103421584 4.83D-03 -9.53D-05 5 2 2 0
|
||
Virial theorem: -V/T = 1.999536
|
||
@ MULPOP H 0.19; Cl -0.19;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -460.103425544 9.59D-04 -3.96D-06 5 2 2 0
|
||
Virial theorem: -V/T = 1.999539
|
||
@ MULPOP H 0.19; Cl -0.19;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -460.103425696 2.65D-04 -1.52D-07 5 2 2 0
|
||
Virial theorem: -V/T = 1.999540
|
||
@ MULPOP H 0.19; Cl -0.19;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -460.103425708 7.08D-05 -1.19D-08 5 2 2 0
|
||
Virial theorem: -V/T = 1.999540
|
||
@ MULPOP H 0.19; Cl -0.19;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -460.103425708 8.11D-06 -6.32D-10 5 2 2 0
|
||
Virial theorem: -V/T = 1.999540
|
||
@ MULPOP H 0.19; Cl -0.19;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -460.103425708 7.73D-07 -6.37D-12 5 2 2 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -460.103425708476 7.73D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 18
|
||
Orbital occupations : 5 2 2 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -104.84185336 -10.57064334 -8.03833351 -1.14065281 -0.64867817
|
||
0.11324028 0.24611266 0.26742872 0.43007775 0.51451849
|
||
0.71827893 0.93912460 1.06391385 1.09857124 1.47245884
|
||
1.51273597 1.56236000 1.59859794 2.18052790 2.27387825
|
||
2.40205837 2.43482807 2.68924271 3.17040746 3.93600532
|
||
|
||
2 B1 -8.03581126 -0.47969655 0.29865883 0.44023264 0.82330344
|
||
1.14001384 1.39253818 1.55444356 1.78026073 2.12352799
|
||
2.31420787 3.09981815 3.89338481 3.94754991 4.29384073
|
||
4.37492083 4.62842258 5.13792112 6.16701665 6.21606301
|
||
8.48343295 8.62082454
|
||
|
||
3 B2 -8.03581126 -0.47969655 0.29865883 0.44023264 0.82330344
|
||
1.14001384 1.39253818 1.55444356 1.78026073 2.12352799
|
||
2.31420787 3.09981815 3.89338481 3.94754991 4.29384073
|
||
4.37492083 4.62842258 5.13792112 6.16701665 6.21606301
|
||
8.48343295 8.62082454
|
||
|
||
4 A2 0.51451849 1.47245884 1.51273597 2.40205837 3.93600532
|
||
4.00810886 4.14147221 4.34556260 7.05384556 8.24710198
|
||
8.70954609
|
||
|
||
E(LUMO) : 0.11324028 au (symmetry 1)
|
||
- E(HOMO) : -0.47969655 au (symmetry 3)
|
||
------------------------------------------
|
||
gap : 0.59293684 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 1.371 0.371
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -460.103425708476
|
||
@ Nuclear repulsion: 7.727272727273
|
||
@ Electronic energy: -467.830698435749
|
||
|
||
@ Final gradient norm: 0.000000773415
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 19:14:36 2020
|
||
Host name : nazare070.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 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :s -0.0000 0.0015 0.0038 -0.4944 0.7131 0.2781 -0.1216
|
||
2 H :s -0.0002 -0.0004 -0.0016 0.0276 -0.0332 0.1606 0.3582
|
||
3 H :s -0.0002 -0.0003 -0.0045 0.1737 -0.1532 0.0196 -1.6850
|
||
4 H :s 0.0000 -0.0007 -0.0011 0.1366 -0.1697 2.7935 0.5304
|
||
5 H :pz 0.0002 0.0001 0.0006 -0.0067 0.0043 0.0505 -0.0243
|
||
6 H :pz -0.0007 0.0001 -0.0020 -0.0103 0.0165 -0.1820 0.1999
|
||
7 H :pz -0.0001 0.0002 -0.0012 -0.0099 0.0024 0.4599 0.0273
|
||
10 H :dzz 0.0000 0.0001 0.0001 -0.0023 0.0023 0.0048 0.0106
|
||
11 H :dxx -0.0000 -0.0000 0.0000 -0.0016 -0.0013 0.0515 0.1048
|
||
12 H :dyy -0.0000 -0.0000 0.0000 -0.0016 -0.0013 0.0515 0.1048
|
||
13 H :dzz -0.0001 0.0001 -0.0004 -0.0035 0.0014 0.0921 0.1780
|
||
14 H :fxxz 0.0001 -0.0000 0.0001 -0.0002 -0.0006 0.0213 -0.0058
|
||
15 H :fyyz 0.0001 -0.0000 0.0001 -0.0002 -0.0006 0.0213 -0.0058
|
||
16 H :fzzz 0.0001 0.0001 0.0001 -0.0007 0.0003 0.0269 -0.0031
|
||
17 Cl :s -1.0002 0.0002 0.0000 0.0001 -0.0003 -0.0006 -0.0040
|
||
18 Cl :s -0.0022 1.0044 -0.0018 0.0072 -0.0103 -0.0191 -0.0657
|
||
19 Cl :s -0.0058 0.0142 0.0073 -0.9024 -0.3439 -0.2899 -0.0025
|
||
20 Cl :s -0.0012 -0.0094 0.0007 -0.0249 0.0301 0.3214 1.3638
|
||
21 Cl :s 0.0037 0.0164 0.0010 0.0497 -0.0151 0.4211 -0.8978
|
||
22 Cl :s 0.0014 -0.0011 -0.0017 0.0552 -0.2024 -3.9481 -2.8563
|
||
23 Cl :pz 0.0031 0.0042 -0.9889 -0.0105 0.0157 -0.1560 0.3695
|
||
24 Cl :pz 0.0103 0.0244 0.0353 0.1229 -0.7661 -0.2860 1.3696
|
||
25 Cl :pz -0.0061 -0.0161 -0.0224 0.0080 -0.0143 0.7066 -2.3418
|
||
26 Cl :pz -0.0061 -0.0137 -0.0261 -0.0307 0.0420 -0.7116 5.3094
|
||
27 Cl :pz -0.0023 -0.0057 -0.0075 -0.0251 0.0738 1.4009 -2.1634
|
||
28 Cl :dxx 0.0006 -0.0030 -0.0009 0.0047 -0.0136 -0.0013 0.0686
|
||
29 Cl :dyy 0.0006 -0.0030 -0.0009 0.0047 -0.0136 -0.0013 0.0686
|
||
30 Cl :dzz 0.0006 -0.0008 0.0007 -0.0132 0.0314 0.0267 -0.0201
|
||
31 Cl :dxx -0.0000 0.0021 0.0002 -0.0091 0.0193 0.0648 0.1553
|
||
32 Cl :dyy -0.0000 0.0021 0.0002 -0.0091 0.0193 0.0648 0.1553
|
||
33 Cl :dzz -0.0000 -0.0042 -0.0035 0.0058 -0.0237 -0.0360 0.1847
|
||
34 Cl :dxx 0.0000 -0.0014 -0.0001 -0.0052 0.0071 0.3548 0.5974
|
||
35 Cl :dyy 0.0000 -0.0014 -0.0001 -0.0052 0.0071 0.3548 0.5974
|
||
36 Cl :dzz 0.0001 -0.0013 0.0006 -0.0103 0.0407 0.1343 0.5727
|
||
37 Cl :fxxz 0.0003 0.0009 0.0015 -0.0012 0.0024 0.0031 -0.0317
|
||
38 Cl :fyyz 0.0003 0.0009 0.0015 -0.0012 0.0024 0.0031 -0.0317
|
||
40 Cl :fxxz 0.0001 0.0003 0.0010 0.0001 0.0020 0.1320 -0.6610
|
||
41 Cl :fyyz 0.0001 0.0003 0.0010 0.0001 0.0020 0.1320 -0.6610
|
||
42 Cl :fzzz 0.0001 0.0003 0.0009 0.0029 -0.0053 0.1763 -0.6291
|
||
43 Cl :g500 0.0000 -0.0006 -0.0001 0.0007 -0.0024 -0.0006 0.0169
|
||
44 Cl :g500 0.0000 -0.0012 -0.0002 0.0015 -0.0048 -0.0012 0.0338
|
||
45 Cl :g500 0.0001 -0.0006 0.0002 -0.0013 0.0025 0.0109 0.0172
|
||
46 Cl :g500 0.0000 -0.0006 -0.0001 0.0007 -0.0024 -0.0006 0.0169
|
||
47 Cl :g500 0.0001 -0.0006 0.0002 -0.0013 0.0025 0.0109 0.0172
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 H :s 0.1870 0.2673 0.0000 -0.6286 0.2949 -1.9444 0.3651
|
||
2 H :s -0.1887 -0.1734 -0.0000 -0.3528 0.4668 -2.1705 0.8090
|
||
3 H :s -0.1976 -1.3297 -0.0000 3.0267 6.1575 0.9689 13.1448
|
||
4 H :s 1.0449 -4.0513 -0.0000 -0.3040 -0.6485 -0.0616 2.9288
|
||
5 H :pz -0.0529 -0.1297 0.0000 -0.5193 -0.1124 0.5574 0.0400
|
||
6 H :pz 0.1339 0.4570 -0.0000 1.7599 0.6166 -2.6527 0.2268
|
||
7 H :pz -0.6010 -1.3461 -0.0000 -1.3210 2.6681 -0.7494 7.2610
|
||
8 H :dxx -0.0031 -0.0048 -0.0006 -0.0080 0.0034 -0.0169 0.0086
|
||
9 H :dyy -0.0031 -0.0048 0.0006 -0.0080 0.0034 -0.0169 0.0086
|
||
10 H :dzz -0.0040 0.0009 -0.0000 -0.0188 0.0039 -0.0469 -0.0091
|
||
11 H :dxx -0.0529 -0.0385 -0.0000 -0.1241 0.0422 -0.5170 -0.0160
|
||
12 H :dyy -0.0529 -0.0385 0.0000 -0.1241 0.0422 -0.5170 -0.0160
|
||
13 H :dzz -0.0994 -0.0838 -0.0000 -0.2825 0.2685 -0.8447 0.5719
|
||
14 H :fxxz -0.0203 -0.0486 0.0000 -0.1870 -0.0381 0.1955 0.0260
|
||
15 H :fyyz -0.0203 -0.0486 -0.0000 -0.1870 -0.0381 0.1955 0.0260
|
||
16 H :fzzz -0.0231 -0.0564 0.0000 -0.2080 -0.0258 0.1803 0.0613
|
||
17 Cl :s -0.0121 0.0074 0.0000 -0.0042 0.0268 0.0015 -0.0168
|
||
18 Cl :s -0.2079 0.1254 0.0000 -0.0780 0.5091 0.0419 -0.3354
|
||
19 Cl :s -0.3985 0.0489 0.0000 -0.2850 1.8996 0.2239 -1.3220
|
||
20 Cl :s 4.0280 -3.2720 -0.0000 2.0548 -9.5354 -1.1285 9.1246
|
||
21 Cl :s -0.5979 0.2637 0.0000 -0.9895 6.7572 2.9871 -15.6552
|
||
22 Cl :s -12.6470 14.7514 0.0000 -4.7469 14.3648 1.2782 -17.0278
|
||
23 Cl :pz 0.0566 0.6010 -0.0000 -0.1480 -0.1520 -0.8987 -0.2487
|
||
24 Cl :pz 0.5296 2.5841 -0.0000 -0.4009 -0.1016 -2.9788 -0.3575
|
||
25 Cl :pz -0.3508 -2.9787 0.0000 1.3364 1.7586 6.0375 1.8165
|
||
26 Cl :pz 0.2216 4.5983 -0.0000 -3.6496 -0.8663 -15.9090 4.1437
|
||
27 Cl :pz 0.4177 -3.9049 0.0000 1.4214 0.7086 1.5404 3.1559
|
||
28 Cl :dxx 0.0894 -0.0924 -0.0681 0.0989 -0.2717 0.0199 0.1700
|
||
29 Cl :dyy 0.0894 -0.0924 0.0681 0.0989 -0.2717 0.0199 0.1700
|
||
30 Cl :dzz 0.1699 -0.0626 0.0000 -0.0906 -0.2228 -0.0864 0.1892
|
||
31 Cl :dxx 0.5590 -0.4586 -0.0525 0.2387 -1.2494 -0.2680 1.3154
|
||
32 Cl :dyy 0.5590 -0.4586 0.0525 0.2387 -1.2494 -0.2680 1.3154
|
||
33 Cl :dzz 0.5303 -0.3735 -0.0000 0.5637 -1.4905 0.2591 0.8532
|
||
34 Cl :dxx 1.9912 -2.0220 -0.4872 1.1490 -3.4165 -0.5330 2.9379
|
||
35 Cl :dyy 1.9912 -2.0220 0.4872 1.1490 -3.4165 -0.5330 2.9379
|
||
36 Cl :dzz 2.3562 -1.1783 0.0000 0.1364 -5.1887 1.3150 -0.5939
|
||
37 Cl :fxxz -0.0025 -0.0225 -0.0005 0.0266 0.0287 0.0617 0.0152
|
||
38 Cl :fyyz -0.0025 -0.0225 0.0005 0.0266 0.0287 0.0617 0.0152
|
||
39 Cl :fzzz -0.0105 -0.0173 -0.0000 -0.0194 0.0355 0.0202 0.0565
|
||
40 Cl :fxxz -0.0762 -0.6643 0.0079 0.3984 0.4644 1.8219 0.2967
|
||
41 Cl :fyyz -0.0762 -0.6643 -0.0079 0.3984 0.4644 1.8219 0.2967
|
||
42 Cl :fzzz -0.1335 -0.7666 0.0000 0.4437 0.7314 1.4834 0.7943
|
||
43 Cl :g500 0.0271 -0.0209 0.0084 0.0173 -0.0763 0.0097 0.0490
|
||
44 Cl :g500 0.0541 -0.0419 -0.0000 0.0346 -0.1526 0.0194 0.0980
|
||
45 Cl :g500 0.0643 -0.0552 0.0066 0.0116 -0.1266 -0.0367 0.1239
|
||
46 Cl :g500 0.0271 -0.0209 -0.0084 0.0173 -0.0763 0.0097 0.0490
|
||
47 Cl :g500 0.0643 -0.0552 -0.0066 0.0116 -0.1266 -0.0367 0.1239
|
||
48 Cl :g500 0.0447 -0.0274 0.0000 -0.0001 -0.0742 0.0056 0.0277
|
||
|
||
Orbital 15
|
||
11 H :dxx 0.0274
|
||
12 H :dyy -0.0274
|
||
28 Cl :dxx 0.4582
|
||
29 Cl :dyy -0.4582
|
||
31 Cl :dxx -0.8006
|
||
32 Cl :dyy 0.8006
|
||
34 Cl :dxx -0.5160
|
||
35 Cl :dyy 0.5160
|
||
40 Cl :fxxz -0.0429
|
||
41 Cl :fyyz 0.0429
|
||
43 Cl :g500 0.1489
|
||
45 Cl :g500 0.1489
|
||
46 Cl :g500 -0.1489
|
||
47 Cl :g500 -0.1489
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :px -0.0000 -0.0074 0.0457 -0.4113 -0.6912 -0.0219 -0.7791
|
||
2 H :px 0.0001 0.0048 -0.1701 1.4641 2.5379 0.0659 2.9487
|
||
3 H :px -0.0000 -0.0257 0.0432 -0.8835 -2.4943 -0.4734 -0.2887
|
||
4 H :dxz -0.0000 -0.0012 -0.0019 -0.0026 0.0190 -0.0036 -0.0164
|
||
5 H :dxz 0.0001 -0.0036 -0.0249 -0.0125 -0.1733 -0.1384 0.0955
|
||
6 H :fxxx -0.0000 -0.0015 0.0182 -0.1523 -0.2580 -0.0040 -0.2973
|
||
7 H :fxyy -0.0000 -0.0015 0.0182 -0.1523 -0.2580 -0.0040 -0.2973
|
||
8 H :fxzz 0.0000 -0.0020 0.0098 -0.1576 -0.2690 -0.0342 -0.3033
|
||
9 Cl :px -0.9982 0.0080 1.2060 0.1185 0.0710 3.2800 -0.0138
|
||
10 Cl :px 0.0086 -0.9456 4.6380 0.4812 0.3648 10.5330 -0.0908
|
||
11 Cl :px -0.0027 -0.0246 -5.2907 -0.4730 -0.0079 -15.9459 -0.1046
|
||
12 Cl :px -0.0039 0.0244 8.4913 0.7414 -0.0916 26.6353 0.3176
|
||
13 Cl :px -0.0016 -0.0300 -3.2782 0.0409 0.5327 -4.8077 0.0586
|
||
14 Cl :dxz 0.0027 0.0076 -0.0113 0.1526 -0.0906 -0.0245 -0.7323
|
||
15 Cl :dxz -0.0074 -0.0056 0.0213 -0.0284 -0.0918 0.0189 1.2699
|
||
16 Cl :dxz 0.0001 0.0090 0.0173 0.5196 -1.5039 -0.2679 1.0679
|
||
17 Cl :fxxx 0.0001 0.0007 -0.0183 0.0019 0.0093 -0.0698 -0.0017
|
||
18 Cl :fxyy 0.0001 0.0007 -0.0183 0.0019 0.0093 -0.0698 -0.0017
|
||
19 Cl :fxzz -0.0002 -0.0013 -0.0103 -0.0087 -0.0077 -0.0565 -0.0052
|
||
20 Cl :fxxx 0.0000 -0.0031 -1.1401 -0.0951 0.0406 -3.6370 -0.0792
|
||
21 Cl :fxyy 0.0000 -0.0031 -1.1401 -0.0951 0.0406 -3.6370 -0.0792
|
||
22 Cl :fxzz 0.0001 -0.0074 -1.1288 -0.0820 0.1729 -3.5803 0.0281
|
||
23 Cl :g500 0.0007 0.0011 -0.0039 0.0048 0.0219 -0.0013 -0.2411
|
||
24 Cl :g500 0.0007 0.0011 -0.0039 0.0048 0.0219 -0.0013 -0.2411
|
||
25 Cl :g500 0.0008 0.0014 -0.0101 0.0079 -0.0003 -0.0258 -0.2315
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 H :px -0.0000 -0.2783 -2.2335 -0.4733 0.7087
|
||
2 H :px 0.0000 1.0116 8.5848 1.8302 -3.0223
|
||
3 H :px -0.0000 -2.1417 -1.5383 -0.4943 -1.9530
|
||
4 H :dxz -0.0000 0.0265 0.0334 0.0002 0.1714
|
||
5 H :dxz 0.0000 -0.5597 -0.1474 -0.0521 -2.4198
|
||
6 H :fxxx -0.0001 -0.1084 -0.8417 -0.1737 0.2520
|
||
7 H :fxyy 0.0002 -0.1084 -0.8417 -0.1737 0.2520
|
||
8 H :fxzz -0.0000 -0.1616 -0.8328 -0.1872 0.1881
|
||
9 Cl :px 0.0000 0.2229 -0.1950 0.9947 -0.5512
|
||
10 Cl :px 0.0000 0.6593 -0.9016 4.6046 -1.7774
|
||
11 Cl :px -0.0000 -0.9897 1.8373 -11.4065 2.3027
|
||
12 Cl :px -0.0000 2.0480 -4.7325 30.8920 -1.4813
|
||
13 Cl :px -0.0000 0.0913 0.7294 -2.6443 0.7361
|
||
14 Cl :dxz -0.0000 0.3627 0.3721 0.1101 -0.5334
|
||
15 Cl :dxz 0.0000 -0.5727 -0.5562 -0.1996 0.6120
|
||
16 Cl :dxz -0.0000 -1.6449 -0.1208 -0.1400 -1.4196
|
||
17 Cl :fxxx 0.0217 0.0097 0.0152 -0.1867 0.0215
|
||
18 Cl :fxyy -0.0650 0.0097 0.0152 -0.1867 0.0215
|
||
19 Cl :fxzz 0.0000 -0.0319 0.0835 -0.1610 -0.0429
|
||
20 Cl :fxxx -0.2167 -0.3911 0.7541 -4.1904 0.2789
|
||
21 Cl :fxyy 0.6502 -0.3911 0.7541 -4.1904 0.2789
|
||
22 Cl :fxzz -0.0000 0.8349 0.1369 -4.2422 1.5485
|
||
23 Cl :g500 0.0010 0.1253 0.1071 0.0357 -0.1420
|
||
24 Cl :g500 -0.0030 0.1253 0.1071 0.0357 -0.1420
|
||
25 Cl :g500 -0.0000 0.0507 0.0966 0.0250 -0.2443
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :py -0.0000 -0.0074 0.0457 -0.4113 -0.6912 -0.0219 -0.7791
|
||
2 H :py 0.0001 0.0048 -0.1701 1.4641 2.5379 0.0659 2.9487
|
||
3 H :py -0.0000 -0.0257 0.0432 -0.8835 -2.4943 -0.4734 -0.2887
|
||
4 H :dyz -0.0000 -0.0012 -0.0019 -0.0026 0.0190 -0.0036 -0.0164
|
||
5 H :dyz 0.0001 -0.0036 -0.0249 -0.0125 -0.1733 -0.1384 0.0955
|
||
6 H :fxxy -0.0000 -0.0015 0.0182 -0.1523 -0.2580 -0.0040 -0.2973
|
||
7 H :fyyy -0.0000 -0.0015 0.0182 -0.1523 -0.2580 -0.0040 -0.2973
|
||
8 H :fyzz 0.0000 -0.0020 0.0098 -0.1576 -0.2690 -0.0342 -0.3033
|
||
9 Cl :py -0.9982 0.0080 1.2060 0.1185 0.0710 3.2800 -0.0138
|
||
10 Cl :py 0.0086 -0.9456 4.6380 0.4812 0.3648 10.5330 -0.0908
|
||
11 Cl :py -0.0027 -0.0246 -5.2907 -0.4730 -0.0079 -15.9459 -0.1046
|
||
12 Cl :py -0.0039 0.0244 8.4913 0.7414 -0.0916 26.6353 0.3176
|
||
13 Cl :py -0.0016 -0.0300 -3.2782 0.0409 0.5327 -4.8077 0.0586
|
||
14 Cl :dyz 0.0027 0.0076 -0.0113 0.1526 -0.0906 -0.0245 -0.7323
|
||
15 Cl :dyz -0.0074 -0.0056 0.0213 -0.0284 -0.0918 0.0189 1.2699
|
||
16 Cl :dyz 0.0001 0.0090 0.0173 0.5196 -1.5039 -0.2679 1.0679
|
||
17 Cl :fxxy 0.0001 0.0007 -0.0183 0.0019 0.0093 -0.0698 -0.0017
|
||
18 Cl :fyyy 0.0001 0.0007 -0.0183 0.0019 0.0093 -0.0698 -0.0017
|
||
19 Cl :fyzz -0.0002 -0.0013 -0.0103 -0.0087 -0.0077 -0.0565 -0.0052
|
||
20 Cl :fxxy 0.0000 -0.0031 -1.1401 -0.0951 0.0406 -3.6370 -0.0792
|
||
21 Cl :fyyy 0.0000 -0.0031 -1.1401 -0.0951 0.0406 -3.6370 -0.0792
|
||
22 Cl :fyzz 0.0001 -0.0074 -1.1288 -0.0820 0.1729 -3.5803 0.0281
|
||
23 Cl :g500 0.0007 0.0011 -0.0039 0.0048 0.0219 -0.0013 -0.2411
|
||
24 Cl :g500 0.0007 0.0011 -0.0039 0.0048 0.0219 -0.0013 -0.2411
|
||
25 Cl :g500 0.0008 0.0014 -0.0101 0.0079 -0.0003 -0.0258 -0.2315
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 H :py -0.0000 -0.2783 -2.2335 -0.4733 0.7087
|
||
2 H :py 0.0000 1.0116 8.5848 1.8302 -3.0223
|
||
3 H :py -0.0000 -2.1417 -1.5383 -0.4943 -1.9530
|
||
4 H :dyz -0.0000 0.0265 0.0334 0.0002 0.1714
|
||
5 H :dyz 0.0000 -0.5597 -0.1474 -0.0521 -2.4198
|
||
6 H :fxxy 0.0002 -0.1084 -0.8417 -0.1737 0.2520
|
||
7 H :fyyy -0.0001 -0.1084 -0.8417 -0.1737 0.2520
|
||
8 H :fyzz -0.0000 -0.1616 -0.8328 -0.1872 0.1881
|
||
9 Cl :py 0.0000 0.2229 -0.1950 0.9947 -0.5512
|
||
10 Cl :py 0.0000 0.6593 -0.9016 4.6046 -1.7774
|
||
11 Cl :py -0.0000 -0.9897 1.8373 -11.4065 2.3027
|
||
12 Cl :py -0.0000 2.0480 -4.7325 30.8920 -1.4813
|
||
13 Cl :py -0.0000 0.0913 0.7294 -2.6443 0.7361
|
||
14 Cl :dyz -0.0000 0.3627 0.3721 0.1101 -0.5334
|
||
15 Cl :dyz 0.0000 -0.5727 -0.5562 -0.1996 0.6120
|
||
16 Cl :dyz -0.0000 -1.6449 -0.1208 -0.1400 -1.4196
|
||
17 Cl :fxxy -0.0650 0.0097 0.0152 -0.1867 0.0215
|
||
18 Cl :fyyy 0.0217 0.0097 0.0152 -0.1867 0.0215
|
||
19 Cl :fyzz 0.0000 -0.0319 0.0835 -0.1610 -0.0429
|
||
20 Cl :fxxy 0.6502 -0.3911 0.7541 -4.1904 0.2789
|
||
21 Cl :fyyy -0.2167 -0.3911 0.7541 -4.1904 0.2789
|
||
22 Cl :fyzz -0.0000 0.8349 0.1369 -4.2422 1.5485
|
||
23 Cl :g500 -0.0030 0.1253 0.1071 0.0357 -0.1420
|
||
24 Cl :g500 0.0010 0.1253 0.1071 0.0357 -0.1420
|
||
25 Cl :g500 -0.0000 0.0507 0.0966 0.0250 -0.2443
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :dxy 0.0011 0.0073 0.0283 -0.1463 0.0000 0.0041 -0.0660
|
||
2 H :dxy 0.0000 -0.0548 -0.1633 1.2574 -0.0000 0.0010 0.3439
|
||
3 H :fxyz -0.0000 0.0012 0.0239 0.0046 -0.0000 0.0033 -0.1268
|
||
4 Cl :dxy 0.1361 -0.9163 0.1066 -0.0653 0.0000 -0.3775 0.0508
|
||
5 Cl :dxy 0.1049 1.6013 -0.1680 0.1167 -0.0000 -2.4794 0.0935
|
||
6 Cl :dxy 0.9743 1.0319 -0.0559 -0.2989 0.0000 -0.6123 -0.0494
|
||
7 Cl :fxyz 0.0010 -0.0029 -0.0959 -0.0467 0.0000 0.0127 0.7791
|
||
8 Cl :fxyz -0.0158 0.0859 0.9743 0.7205 -0.0000 -0.0036 -0.2926
|
||
9 Cl :g500 -0.0168 -0.2978 0.0319 -0.0200 -0.2887 0.4386 0.0620
|
||
10 Cl :g500 -0.0168 -0.2978 0.0319 -0.0200 0.2887 0.4386 0.0620
|
||
11 Cl :g500 -0.0132 -0.2978 0.0296 0.0023 0.0000 0.3697 -0.5059
|
||
|
||
Orbital 8 9 10
|
||
1 H :dxy 0.0165 0.1416 1.2477
|
||
2 H :dxy -0.4857 0.4085 -0.8215
|
||
3 H :fxyz -0.0442 1.1709 -0.2315
|
||
4 Cl :dxy 0.0040 -0.0916 0.2638
|
||
5 Cl :dxy -0.2106 0.4645 -0.8910
|
||
6 Cl :dxy 0.0822 -0.0162 0.1529
|
||
7 Cl :fxyz 0.9750 0.3057 0.0417
|
||
8 Cl :fxyz -0.7752 0.2540 -0.2541
|
||
9 Cl :g500 -0.0483 -0.0176 0.0835
|
||
10 Cl :g500 -0.0483 -0.0176 0.0835
|
||
11 Cl :g500 0.5297 -0.4954 0.1643
|
||
|
||
Total CPU time used in SIRIUS : 1.44 seconds
|
||
Total wall time used in SIRIUS : 0.39 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 19:14:36 2020
|
||
Host name : nazare070.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 307
|
||
Number of t2 amplitudes : 108108
|
||
Total number of amplitudes in ccsd : 108415
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -460.4590069782934165
|
||
Iter. 1: Coupled cluster CC2 energy : -460.4589713392668955
|
||
Iter. 2: Coupled cluster CC2 energy : -460.4601526575787034
|
||
Iter. 3: Coupled cluster CC2 energy : -460.4602335942245190
|
||
Iter. 4: Coupled cluster CC2 energy : -460.4601903393665339
|
||
Iter. 5: Coupled cluster CC2 energy : -460.4601926485578360
|
||
Iter. 6: Coupled cluster CC2 energy : -460.4601938391280100
|
||
Iter. 7: Coupled cluster CC2 energy : -460.4601935897475755
|
||
Iter. 8: Coupled cluster CC2 energy : -460.4601935342148522
|
||
Iter. 9: Coupled cluster CC2 energy : -460.4601935463792302
|
||
Iter. 10: Coupled cluster CC2 energy : -460.4601935481550186
|
||
|
||
CC2 energy converged to within 0.10D-07 is -460.460193548155
|
||
Final 2-norm of the CC vector function: 8.75122722D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.1034257085
|
||
|
||
Total MP2 energy: -460.4590069783
|
||
|
||
Total CC2 energy: -460.4601935482
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 108415
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.173
|
||
Start vector guessed from diagonal
|
||
... selected element no.239
|
||
Start vector guessed from diagonal
|
||
... selected element no.285
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4953016471 13.4778434185
|
||
2 0.5165910266 14.0571569035
|
||
3 0.5609516959 15.2642721213
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.964891901076840
|
||
@@ 1 2 -459.943602521582648
|
||
@@ 1 3 -459.899241852222303
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7252 %
|
||
|
||
Double Excitation Contribution : 3.2748 %
|
||
|
||
||T1||/||T2|| : 5.4347
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.905558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.040068 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.038844 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.043367 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | -0.038844 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.043367 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9102
|
||
|
||
Printed all single excitations greater than 0.196698
|
||
|
||
Printed all double excitations greater than 0.036193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5118 %
|
||
|
||
Double Excitation Contribution : 2.4882 %
|
||
|
||
||T1||/||T2|| : 6.2601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.692814 |
|
||
| 3 3 | 1 2 | 285 | | 0.692814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.047840 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.047840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.197496
|
||
|
||
Printed all double excitations greater than 0.031548
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4398 %
|
||
|
||
Double Excitation Contribution : 2.5602 %
|
||
|
||
||T1||/||T2|| : 6.1692
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 2 2 | 240 | | 0.690542 |
|
||
| 3 3 | 2 2 | 286 | | -0.690542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.010642 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | -0.009507 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | 0.012547 |
|
||
| 2 1 2 1 | 2 9 2 4 | 240 138 | 28818 | 0.006806 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.009409 |
|
||
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | -0.011677 |
|
||
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | -0.008766 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | -0.012019 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | -0.012249 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | 0.008068 |
|
||
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.012250 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.013137 |
|
||
| 2 1 2 1 | 7 4 2 5 | 245 176 | 30066 | 0.006706 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | -0.007193 |
|
||
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.009204 |
|
||
| 2 1 2 1 | 2 9 2 5 | 240 181 | 28861 | -0.006637 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | -0.010642 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | 0.009507 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | -0.012547 |
|
||
| 3 1 3 1 | 2 9 2 4 | 286 138 | 40893 | -0.006806 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.009409 |
|
||
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | 0.011677 |
|
||
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | 0.008766 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.012019 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | 0.012249 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | -0.008068 |
|
||
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.012250 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.013137 |
|
||
| 3 1 3 1 | 7 4 2 5 | 291 176 | 42371 | -0.006706 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | 0.007193 |
|
||
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.009204 |
|
||
| 3 1 3 1 | 2 9 2 5 | 286 181 | 40936 | 0.006637 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.024979 |
|
||
| 2 2 2 2 | 3 1 2 2 | 241 239 | 29159 | -0.007693 |
|
||
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | -0.013989 |
|
||
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | -0.010734 |
|
||
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.023084 |
|
||
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | 0.015273 |
|
||
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | 0.009606 |
|
||
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.018102 |
|
||
| 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | -0.007018 |
|
||
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | 0.010187 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | 0.018290 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | -0.018290 |
|
||
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | 0.009534 |
|
||
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | -0.009534 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | 0.024979 |
|
||
| 3 3 3 3 | 3 1 2 2 | 287 285 | 41326 | 0.007693 |
|
||
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | 0.013989 |
|
||
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | 0.010734 |
|
||
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.023084 |
|
||
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | -0.015273 |
|
||
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | -0.009606 |
|
||
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.018102 |
|
||
| 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | 0.007018 |
|
||
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | -0.010187 |
|
||
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | -0.008286 |
|
||
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | -0.025447 |
|
||
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | 0.010181 |
|
||
| 2 2 1 1 | 2 2 5 5 | 94 94 | 51743 | -0.007441 |
|
||
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | 0.007266 |
|
||
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | -0.010147 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | 0.008651 |
|
||
| 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | 0.009306 |
|
||
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | 0.016120 |
|
||
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | -0.008612 |
|
||
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.009551 |
|
||
| 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | -0.008008 |
|
||
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | 0.008840 |
|
||
| 1 2 2 1 | 8 2 2 5 | 166 94 | 61067 | -0.006480 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | -0.027472 |
|
||
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | 0.012502 |
|
||
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | -0.011102 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.016132 |
|
||
| 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | 0.007442 |
|
||
| 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.006932 |
|
||
| 1 1 2 2 | 8 3 2 2 | 166 161 | 61134 | 0.008533 |
|
||
| 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | 0.013267 |
|
||
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.017829 |
|
||
| 4 1 3 2 | 1 8 2 2 | 213 166 | 70022 | -0.006835 |
|
||
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.018310 |
|
||
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | 0.008286 |
|
||
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | 0.025447 |
|
||
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | -0.010181 |
|
||
| 3 3 1 1 | 2 2 5 5 | 94 94 | 76719 | 0.007441 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | 0.027472 |
|
||
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | -0.012502 |
|
||
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | 0.011102 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.016132 |
|
||
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | -0.007266 |
|
||
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | 0.010147 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | -0.008651 |
|
||
| 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | -0.009306 |
|
||
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | 0.016120 |
|
||
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | 0.008612 |
|
||
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.009551 |
|
||
| 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | 0.008008 |
|
||
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | 0.008840 |
|
||
| 1 3 3 1 | 8 2 2 5 | 188 94 | 89926 | 0.006480 |
|
||
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.018310 |
|
||
| 1 4 3 2 | 8 1 2 2 | 188 127 | 89959 | 0.006835 |
|
||
| 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | -0.007442 |
|
||
| 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.006932 |
|
||
| 1 1 3 3 | 8 3 2 2 | 188 183 | 90015 | -0.008533 |
|
||
| 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | 0.013267 |
|
||
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.017829 |
|
||
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | 0.014522 |
|
||
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | -0.007908 |
|
||
| 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | 0.006650 |
|
||
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.009208 |
|
||
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | -0.014522 |
|
||
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | 0.007908 |
|
||
| 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | -0.006650 |
|
||
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.009208 |
|
||
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | 0.012493 |
|
||
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | 0.008813 |
|
||
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | -0.008813 |
|
||
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | -0.012493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.197423
|
||
|
||
Printed all double excitations greater than 0.006400
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216523
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.173
|
||
Start vector guessed from diagonal
|
||
... selected element no.239
|
||
Start vector guessed from diagonal
|
||
... selected element no.285
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4372919559 11.8993194229
|
||
2 0.4836262321 13.1601392150
|
||
3 0.5039037977 13.7119198436
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.022901592293522
|
||
@@ 1 2 -459.976567316081173
|
||
@@ 1 3 -459.956289750472934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2342 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2210 % / 0.5449 %
|
||
|
||
||T1||/||T2|| : 11.3831
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.791738 |
|
||
| 1 1 | 2 5 | 174 | | -0.300924 |
|
||
| 1 1 | 3 5 | 175 | | 0.341530 |
|
||
| 1 1 | 4 5 | 176 | | 0.339849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.005335 |
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.010559 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | 0.005614 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.010428 |
|
||
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.015032 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.011201 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.008557 |
|
||
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.006207 |
|
||
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | -0.003716 |
|
||
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.004552 |
|
||
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.007032 |
|
||
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.004734 |
|
||
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.005126 |
|
||
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.005073 |
|
||
| 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | -0.003917 |
|
||
| 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | -0.004286 |
|
||
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | 0.003817 |
|
||
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.006357 |
|
||
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.005360 |
|
||
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.004974 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.006679 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.008148 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.007844 |
|
||
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.005125 |
|
||
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.007803 |
|
||
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | 0.003678 |
|
||
| 1 1 1 1 | 4 2 5 5 | 176 174 | (-) 15574 | -0.003514 |
|
||
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | 0.004088 |
|
||
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.005231 |
|
||
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.007599 |
|
||
| 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | -0.004509 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.009571 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.016049 |
|
||
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | 0.004280 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004434 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.006738 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | (+) 28811 | 0.003536 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.006014 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.004349 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.006103 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.006326 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.014096 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.016166 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.006933 |
|
||
| 2 1 2 1 | 3 1 2 5 | 241 173 | (+) 29093 | -0.003684 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.007305 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.007911 |
|
||
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | -0.004929 |
|
||
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.004141 |
|
||
| 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.003672 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.005048 |
|
||
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.003612 |
|
||
| 2 1 2 1 | 1 5 2 5 | 239 177 | (+) 28618 | -0.003540 |
|
||
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.005159 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.008254 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.006318 |
|
||
| 2 1 2 1 | 2 12 2 5 | 240 184 | (+) 28864 | -0.003647 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.009571 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.016049 |
|
||
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | 0.004280 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004434 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.006738 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | (+) 40886 | 0.003536 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.006014 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.004349 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.006103 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.006326 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.014096 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.016166 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.006933 |
|
||
| 3 1 3 1 | 3 1 2 5 | 287 173 | (+) 41214 | -0.003684 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.007305 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.007911 |
|
||
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | -0.004929 |
|
||
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.004141 |
|
||
| 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.003672 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.005048 |
|
||
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.003612 |
|
||
| 3 1 3 1 | 1 5 2 5 | 285 177 | (+) 40647 | 0.003540 |
|
||
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.005159 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.008254 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.006318 |
|
||
| 3 1 3 1 | 2 12 2 5 | 286 184 | (+) 40939 | -0.003647 |
|
||
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.004282 |
|
||
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.005702 |
|
||
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.003519 |
|
||
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.003881 |
|
||
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.004651 |
|
||
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.003786 |
|
||
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.003963 |
|
||
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.005705 |
|
||
| 4 2 3 1 | 1 1 2 5 | 213 93 | (+) 69949 | -0.003540 |
|
||
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.004651 |
|
||
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.005159 |
|
||
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.005705 |
|
||
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.006838 |
|
||
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.006838 |
|
||
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.004282 |
|
||
| 4 3 2 1 | 1 1 2 5 | 127 93 | (+) 80348 | -0.003540 |
|
||
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.004651 |
|
||
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.005159 |
|
||
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.005705 |
|
||
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.005702 |
|
||
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.003519 |
|
||
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.003881 |
|
||
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.004651 |
|
||
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.003786 |
|
||
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.003963 |
|
||
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.005705 |
|
||
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.006838 |
|
||
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.006838 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.199233
|
||
|
||
|
||
Printed all double excitations greater than 0.003500
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1601 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3602 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2577 % / 0.3821 %
|
||
|
||
||T1||/||T2|| : 12.4622
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.680360 |
|
||
| 3 3 | 1 2 | 285 | | 0.680360 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.029345 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
|
||
Printed all single excitations greater than 0.199359
|
||
|
||
|
||
Printed all double excitations greater than 0.015997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1928 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2074 % / 0.5998 %
|
||
|
||
||T1||/||T2|| : 11.0851
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.691779 |
|
||
| 3 3 | 1 2 | 285 | | -0.691779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.036067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
|
||
Printed all single excitations greater than 0.199191
|
||
|
||
|
||
Printed all double excitations greater than 0.017969
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.159
|
||
Start vector guessed from diagonal
|
||
... selected element no.160
|
||
Start vector guessed from diagonal
|
||
... selected element no.161
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3307719052 9.0007613978
|
||
2 0.4317867097 11.7495140533
|
||
3 0.4805957229 13.0776748658
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.129421642973170
|
||
@@ 2 2 -460.028406838496210
|
||
@@ 2 3 -459.979597825244014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0008 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7727 %
|
||
|
||
Double Excitation Contribution : 3.2273 %
|
||
|
||
||T1||/||T2|| : 5.4760
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.920998 |
|
||
| 1 2 | 4 2 | 162 | | 0.240339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.059657 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.047814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
Printed all single excitations greater than 0.196746
|
||
|
||
Printed all double excitations greater than 0.035929
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9724 %
|
||
|
||
Double Excitation Contribution : 3.0276 %
|
||
|
||
||T1||/||T2|| : 5.6594
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | -0.260779 |
|
||
| 1 2 | 2 2 | 160 | | -0.555149 |
|
||
| 1 2 | 3 2 | 161 | | 0.741187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.048651 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
Printed all single excitations greater than 0.196949
|
||
|
||
Printed all double excitations greater than 0.034800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8320 %
|
||
|
||
Double Excitation Contribution : 3.1680 %
|
||
|
||
||T1||/||T2|| : 5.5287
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.776988 |
|
||
| 1 2 | 3 2 | 161 | | 0.590688 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.046185 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.048622 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.037745 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.055487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.196807
|
||
|
||
Printed all double excitations greater than 0.035597
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.159
|
||
Start vector guessed from diagonal
|
||
... selected element no.160
|
||
Start vector guessed from diagonal
|
||
... selected element no.161
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3109294577 8.4608209360
|
||
2 0.4052751101 11.0280967313
|
||
3 0.4722991715 12.8519142169
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.149264090443012
|
||
@@ 2 2 -460.054918438067034
|
||
@@ 2 3 -459.987894376684551
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0960 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2347 % / 0.6693 %
|
||
|
||
||T1||/||T2|| : 10.4698
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.880603 |
|
||
| 1 2 | 2 2 | 160 | | -0.263548 |
|
||
| 1 2 | 3 2 | 161 | | 0.223694 |
|
||
| 1 2 | 4 2 | 162 | | 0.294593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.026669 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.021476 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.199094
|
||
|
||
|
||
Printed all double excitations greater than 0.019016
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1803 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2204 % / 0.5993 %
|
||
|
||
||T1||/||T2|| : 10.9996
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | -0.366055 |
|
||
| 1 2 | 2 2 | 160 | | -0.476680 |
|
||
| 1 2 | 3 2 | 161 | | 0.763844 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004267 |
|
||
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.005143 |
|
||
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004385 |
|
||
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.004528 |
|
||
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.005228 |
|
||
| 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | 0.003655 |
|
||
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | 0.006282 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005660 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.009789 |
|
||
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.003921 |
|
||
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.005407 |
|
||
| 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | 0.004083 |
|
||
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.004371 |
|
||
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.005047 |
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.009002 |
|
||
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.010523 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.008349 |
|
||
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | -0.004823 |
|
||
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.007399 |
|
||
| 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | -0.004573 |
|
||
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.004911 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.006424 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.009887 |
|
||
| 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | 0.004557 |
|
||
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | -0.006124 |
|
||
| 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | -0.003763 |
|
||
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | 0.005266 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.014183 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.003627 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.011491 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.005174 |
|
||
| 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | 0.004826 |
|
||
| 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | 0.004838 |
|
||
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.005795 |
|
||
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.004930 |
|
||
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | -0.004256 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.013392 |
|
||
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.006379 |
|
||
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.006946 |
|
||
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.003951 |
|
||
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.004024 |
|
||
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | -0.008605 |
|
||
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.006252 |
|
||
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.006298 |
|
||
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.004724 |
|
||
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.006694 |
|
||
| 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | -0.004395 |
|
||
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.005575 |
|
||
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004119 |
|
||
| 2 2 1 2 | 13 11 5 1 | 105 226 | (-) 50280 | 0.004418 |
|
||
| 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | 0.003658 |
|
||
| 2 2 1 2 | 11 12 4 1 | 80 227 | (+) 50478 | -0.004042 |
|
||
| 2 2 1 2 | 13 12 4 1 | 82 227 | (+) 50480 | 0.003650 |
|
||
| 2 2 1 2 | 12 13 1 1 | 12 228 | (+) 50633 | 0.003622 |
|
||
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | -0.005589 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | 0.005662 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | -0.006642 |
|
||
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.004023 |
|
||
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.006021 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.015697 |
|
||
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.006766 |
|
||
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.007448 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.012374 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.015579 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.006235 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.007102 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.006703 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.006915 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.003734 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.004995 |
|
||
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.010048 |
|
||
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.007694 |
|
||
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.005053 |
|
||
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.009882 |
|
||
| 1 2 2 2 | 34 6 2 1 | 192 221 | (-) 49252 | 0.004386 |
|
||
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.007977 |
|
||
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.004563 |
|
||
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.004536 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.006992 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.014985 |
|
||
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.003833 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.005581 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.008160 |
|
||
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.003951 |
|
||
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.006687 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.004278 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.007587 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.006603 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.012264 |
|
||
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.004303 |
|
||
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.005733 |
|
||
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005385 |
|
||
| 1 2 2 2 | 36 11 1 1 | 151 226 | (-) 50326 | 0.003715 |
|
||
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | -0.003933 |
|
||
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | -0.004907 |
|
||
| 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | 0.004651 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.010797 |
|
||
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | -0.005220 |
|
||
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | 0.004780 |
|
||
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004267 |
|
||
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.004852 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.004713 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.005092 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.005950 |
|
||
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.004684 |
|
||
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.006687 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.004278 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.007587 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.006603 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.012264 |
|
||
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.005733 |
|
||
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.004023 |
|
||
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.006021 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.006694 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.005322 |
|
||
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.003993 |
|
||
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.004563 |
|
||
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.004303 |
|
||
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.006049 |
|
||
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.003763 |
|
||
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.003951 |
|
||
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | -0.003642 |
|
||
| 3 4 2 2 | 6 5 2 1 | 84 120 | (-) 86038 | 0.003829 |
|
||
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.006648 |
|
||
| 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.004486 |
|
||
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.003913 |
|
||
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.005527 |
|
||
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.003951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.199179
|
||
|
||
|
||
Printed all double excitations greater than 0.003622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0371 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2596 % / 0.7033 %
|
||
|
||
||T1||/||T2|| : 10.1418
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.811421 |
|
||
| 1 2 | 3 2 | 161 | | 0.552037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.021271 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.023588 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.028442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.199035
|
||
|
||
|
||
Printed all double excitations greater than 0.019625
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.181
|
||
Start vector guessed from diagonal
|
||
... selected element no.182
|
||
Start vector guessed from diagonal
|
||
... selected element no.183
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3307719052 9.0007613978
|
||
2 0.4317867097 11.7495140533
|
||
3 0.4805957229 13.0776748658
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.129421642973170
|
||
@@ 3 2 -460.028406838496210
|
||
@@ 3 3 -459.979597825244014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0008 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7727 %
|
||
|
||
Double Excitation Contribution : 3.2273 %
|
||
|
||
||T1||/||T2|| : 5.4760
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.920998 |
|
||
| 1 3 | 4 2 | 184 | | 0.240339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.059657 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.047814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
Printed all single excitations greater than 0.196746
|
||
|
||
Printed all double excitations greater than 0.035929
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9724 %
|
||
|
||
Double Excitation Contribution : 3.0276 %
|
||
|
||
||T1||/||T2|| : 5.6594
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | -0.260779 |
|
||
| 1 3 | 2 2 | 182 | | -0.555149 |
|
||
| 1 3 | 3 2 | 183 | | 0.741187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.048651 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
Printed all single excitations greater than 0.196949
|
||
|
||
Printed all double excitations greater than 0.034800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8320 %
|
||
|
||
Double Excitation Contribution : 3.1680 %
|
||
|
||
||T1||/||T2|| : 5.5287
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.776988 |
|
||
| 1 3 | 3 2 | 183 | | 0.590688 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.046185 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.055487 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.037745 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.048622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.196807
|
||
|
||
Printed all double excitations greater than 0.035597
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.181
|
||
Start vector guessed from diagonal
|
||
... selected element no.182
|
||
Start vector guessed from diagonal
|
||
... selected element no.183
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3109294577 8.4608209360
|
||
2 0.4052751101 11.0280967313
|
||
3 0.4722991715 12.8519142169
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.149264090443069
|
||
@@ 3 2 -460.054918438067034
|
||
@@ 3 3 -459.987894376684551
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0960 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2347 % / 0.6693 %
|
||
|
||
||T1||/||T2|| : 10.4698
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.880603 |
|
||
| 1 3 | 2 2 | 182 | | -0.263548 |
|
||
| 1 3 | 3 2 | 183 | | 0.223694 |
|
||
| 1 3 | 4 2 | 184 | | 0.294593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.026669 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.021476 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.199094
|
||
|
||
|
||
Printed all double excitations greater than 0.019016
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1803 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2204 % / 0.5993 %
|
||
|
||
||T1||/||T2|| : 10.9996
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | -0.366055 |
|
||
| 1 3 | 2 2 | 182 | | -0.476680 |
|
||
| 1 3 | 3 2 | 183 | | 0.763844 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004267 |
|
||
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.005143 |
|
||
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.006687 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.004278 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.007587 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.006603 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.012264 |
|
||
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.005733 |
|
||
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.004023 |
|
||
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.006021 |
|
||
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004385 |
|
||
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.005228 |
|
||
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.004528 |
|
||
| 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | 0.003655 |
|
||
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | 0.006282 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005660 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.009789 |
|
||
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.003921 |
|
||
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.005407 |
|
||
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.005322 |
|
||
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.003993 |
|
||
| 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | 0.004083 |
|
||
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.004371 |
|
||
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.005047 |
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.015697 |
|
||
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.006766 |
|
||
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.007448 |
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.009887 |
|
||
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | -0.006124 |
|
||
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | 0.005266 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.010797 |
|
||
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | -0.005220 |
|
||
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | 0.004780 |
|
||
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.009882 |
|
||
| 3 2 1 2 | 10 14 2 2 | 33 252 | (-) 56006 | 0.004386 |
|
||
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.007977 |
|
||
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.004563 |
|
||
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.004536 |
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.014183 |
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.003627 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.011491 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.005174 |
|
||
| 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | 0.004826 |
|
||
| 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | 0.004838 |
|
||
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.005795 |
|
||
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.004930 |
|
||
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | -0.004256 |
|
||
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.005733 |
|
||
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004267 |
|
||
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.004852 |
|
||
| 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | -0.004395 |
|
||
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.005575 |
|
||
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004119 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.004713 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.005092 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.005950 |
|
||
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.004684 |
|
||
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | -0.006642 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.009002 |
|
||
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.010523 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.008349 |
|
||
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | -0.004823 |
|
||
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.004724 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.015579 |
|
||
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.007102 |
|
||
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.006915 |
|
||
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.007399 |
|
||
| 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | -0.004573 |
|
||
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.004911 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.003734 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.004995 |
|
||
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.010048 |
|
||
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.007694 |
|
||
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.005053 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.014985 |
|
||
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.008160 |
|
||
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.003951 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.013392 |
|
||
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.006379 |
|
||
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.006946 |
|
||
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.003951 |
|
||
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.004024 |
|
||
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | -0.008605 |
|
||
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.006252 |
|
||
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.006298 |
|
||
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.006687 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.004278 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.007587 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.006603 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.012264 |
|
||
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.004303 |
|
||
| 1 2 3 2 | 32 18 1 2 | 169 256 | (-) 57034 | 0.003715 |
|
||
| 1 2 3 2 | 35 18 2 2 | 215 256 | (-) 57080 | 0.004418 |
|
||
| 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | 0.003658 |
|
||
| 1 2 3 2 | 7 19 1 2 | 144 257 | (+) 57232 | -0.004042 |
|
||
| 1 2 3 2 | 9 19 1 2 | 146 257 | (+) 57234 | 0.003650 |
|
||
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | -0.004907 |
|
||
| 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | 0.004651 |
|
||
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | -0.005589 |
|
||
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.004023 |
|
||
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.006021 |
|
||
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.004563 |
|
||
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.004303 |
|
||
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.003951 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.012374 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.006424 |
|
||
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.006992 |
|
||
| 4 1 1 2 | 8 32 3 2 | 30 190 | (-) 96274 | 0.003829 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.006694 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.006648 |
|
||
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005385 |
|
||
| 4 1 1 2 | 1 32 4 2 | 34 190 | (+) 96278 | -0.003622 |
|
||
| 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.004486 |
|
||
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.003833 |
|
||
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.003913 |
|
||
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.006049 |
|
||
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.006694 |
|
||
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.005527 |
|
||
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.006235 |
|
||
| 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | -0.004557 |
|
||
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | 0.003933 |
|
||
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | -0.005662 |
|
||
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.006703 |
|
||
| 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | 0.003763 |
|
||
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.005581 |
|
||
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.003763 |
|
||
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.003951 |
|
||
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | -0.003642 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.199179
|
||
|
||
|
||
Printed all double excitations greater than 0.003622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0371 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2596 % / 0.7033 %
|
||
|
||
||T1||/||T2|| : 10.1418
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.811421 |
|
||
| 1 3 | 3 2 | 183 | | 0.552037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.023588 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.028442 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.021271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.199035
|
||
|
||
|
||
Printed all double excitations greater than 0.019625
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 95005
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no. 79
|
||
Start vector guessed from diagonal
|
||
... selected element no.126
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5165909953 14.0571560517
|
||
2 0.5200059792 14.1500824917
|
||
3 0.5572461324 15.1634386088
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.943602552883874
|
||
@@ 4 2 -459.940187568946442
|
||
@@ 4 3 -459.902947415735582
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0022 %
|
||
|
||
Double Excitation Contribution : 2.9978 %
|
||
|
||
||T1||/||T2|| : 5.6884
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.690997 |
|
||
| 3 2 | 1 2 | 79 | | 0.691005 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.050710 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.044719 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.044719 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.050710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.196979
|
||
|
||
Printed all double excitations greater than 0.034628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1554 %
|
||
|
||
Double Excitation Contribution : 2.8446 %
|
||
|
||
||T1||/||T2|| : 5.8442
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.689842 |
|
||
| 3 2 | 1 2 | 79 | | -0.689840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.042164 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.042164 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.042164 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.042164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.197135
|
||
|
||
Printed all double excitations greater than 0.033732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1634 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4108 %
|
||
|
||
Double Excitation Contribution : 2.5892 %
|
||
|
||
||T1||/||T2|| : 6.1337
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.688090 |
|
||
| 3 2 | 2 2 | 80 | | -0.688090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.007717 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.007717 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.010363 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.009339 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.010362 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.009339 |
|
||
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.007095 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.010196 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.008713 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.009151 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.027535 |
|
||
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.008674 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.012549 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.027535 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.012549 |
|
||
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.008033 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.011104 |
|
||
| 1 2 3 1 | 29 2 1 5 | 166 94 | 20905 | 0.006458 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.016030 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.011105 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.016030 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.027535 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.011105 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.012549 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.016029 |
|
||
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.007095 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.010196 |
|
||
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.008034 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.008713 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.009151 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.027535 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.011105 |
|
||
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.008674 |
|
||
| 3 1 1 2 | 2 30 5 2 | 94 188 | 41795 | -0.006458 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.012549 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.016030 |
|
||
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | 0.006910 |
|
||
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.013247 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.007455 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.007455 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | 0.006910 |
|
||
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | -0.006910 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | 0.006910 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | 0.013247 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | -0.007455 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | 0.013247 |
|
||
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.013247 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | 0.007455 |
|
||
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.009161 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.009041 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.011697 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.011878 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.006624 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.007074 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.009071 |
|
||
| 4 1 1 1 | 10 38 3 4 | 32 167 | 74163 | 0.006507 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.009161 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.011430 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.012006 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.012878 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.015386 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.009913 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.007207 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.012451 |
|
||
| 4 1 1 1 | 9 6 1 5 | 9 178 | 75757 | -0.006794 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.010986 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.014456 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.007888 |
|
||
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.006624 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.025886 |
|
||
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.009200 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.009578 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.012701 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.012451 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.008439 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008826 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.008106 |
|
||
| 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | -0.006749 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.014455 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.007888 |
|
||
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.006625 |
|
||
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.009160 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.010435 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.009411 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.012320 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.014456 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.006659 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.007888 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.016868 |
|
||
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.009200 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010912 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.012451 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.010169 |
|
||
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.008462 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.012451 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.009041 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.011698 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.011878 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.006624 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.007074 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.009071 |
|
||
| 4 3 1 3 | 9 2 4 1 | 42 263 | 88285 | -0.006507 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.009160 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.009578 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.012701 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.012451 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.008439 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.011430 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.012006 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.012877 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.010169 |
|
||
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.008462 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.012451 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.012451 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.010986 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.016868 |
|
||
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.009200 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008826 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.008106 |
|
||
| 3 3 2 3 | 10 13 1 1 | 65 274 | 89925 | 0.006793 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.010435 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.009411 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.012320 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.014456 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.006659 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.007888 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010912 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.012451 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.025886 |
|
||
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.009200 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.015386 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.009912 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.007208 |
|
||
| 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | 0.006749 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.197394
|
||
|
||
Printed all double excitations greater than 0.006436
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 189863
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no. 79
|
||
Start vector guessed from diagonal
|
||
... selected element no.126
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5039035475 13.7119130361
|
||
2 0.5211614700 14.1815249956
|
||
3 0.5323513764 14.4860178376
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.956290000642355
|
||
@@ 4 2 -459.939032078153730
|
||
@@ 4 3 -459.927842171766144
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1928 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2074 % / 0.5998 %
|
||
|
||
||T1||/||T2|| : 11.0851
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.691778 |
|
||
| 3 2 | 1 2 | 79 | | 0.691778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.019508 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.019509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.199191
|
||
|
||
|
||
Printed all double excitations greater than 0.017969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0720 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2162 % / 0.7117 %
|
||
|
||
||T1||/||T2|| : 10.3325
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.696832 |
|
||
| 3 2 | 1 2 | 79 | | -0.696826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024363 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.024362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.199070
|
||
|
||
|
||
Printed all double excitations greater than 0.019266
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3477 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1572 % / 0.4951 %
|
||
|
||
||T1||/||T2|| : 12.3412
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.686702 |
|
||
| 3 2 | 2 2 | 80 | | 0.686704 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003692 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003692 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005074 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.004542 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005073 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.004542 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.003625 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.003757 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.007803 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004614 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005324 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.012807 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.006087 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.004149 |
|
||
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.005034 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.003318 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.004843 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.007283 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005324 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.012806 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.003318 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.004843 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.006087 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.007283 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.003625 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.003757 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.007803 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.004150 |
|
||
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.005033 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004615 |
|
||
| 1 1 3 2 | 29 12 1 1 | 166 127 | (-) 28264 | -0.003506 |
|
||
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.004909 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003513 |
|
||
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004746 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003513 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.003515 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.004338 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.003514 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | -0.006599 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | 0.003676 |
|
||
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004746 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | 0.006796 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | -0.006599 |
|
||
| 1 1 3 2 | 33 30 2 2 | 213 188 | (-) 41914 | 0.003506 |
|
||
| 1 1 3 2 | 23 33 1 2 | 160 191 | (+) 42530 | -0.003460 |
|
||
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.004202 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.003676 |
|
||
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.004909 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.005228 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.004179 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.007065 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.005574 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.006459 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.005602 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.003258 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.003451 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | -0.003991 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004435 |
|
||
| 4 1 1 1 | 9 38 3 4 | 31 167 | (+) 74162 | 0.003680 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | (+) 74165 | -0.003240 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.004512 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.005356 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004567 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.005600 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.003868 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.006053 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.005904 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.004832 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.003589 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004098 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.012591 |
|
||
| 3 1 2 1 | 13 38 2 4 | 91 167 | (-) 74222 | 0.003690 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.003395 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.005781 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.004319 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003880 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004406 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.003993 |
|
||
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | -0.003344 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.006645 |
|
||
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | 0.003332 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.005001 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.004586 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.005923 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006190 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.007123 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.003909 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.008148 |
|
||
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.003777 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004127 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.004127 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005292 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.006152 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004598 |
|
||
| 2 1 3 1 | 5 1 2 5 | 129 173 | (-) 75142 | 0.003433 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.005230 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.004180 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.007064 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.005576 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.006461 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.005602 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.003258 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.003451 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | -0.003990 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004435 |
|
||
| 4 3 1 3 | 8 2 4 1 | 41 263 | (+) 88284 | 0.003680 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | (+) 88287 | 0.003240 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.004512 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.003396 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.005781 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.004318 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.005356 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004567 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.005600 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.003867 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.006053 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004597 |
|
||
| 4 3 1 3 | 5 9 4 1 | 38 270 | (-) 89310 | 0.003433 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004098 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.006646 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.008150 |
|
||
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.003778 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003880 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004405 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.003993 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.005002 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.004587 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.005923 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006190 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.007122 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.003909 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005292 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.006152 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.012593 |
|
||
| 2 3 3 3 | 23 2 2 1 | 147 263 | (-) 88390 | 0.003691 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004126 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.005903 |
|
||
| 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.004126 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | -0.003332 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.004831 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.003589 |
|
||
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | -0.003344 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
|
||
Printed all single excitations greater than 0.199347
|
||
|
||
|
||
Printed all double excitations greater than 0.003231
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 307
|
||
Number of t2 amplitudes : 108108
|
||
Total number of amplitudes in ccsd : 108415
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.4601935481550186
|
||
Iter. 1: Coupled cluster CCSD energy : -460.4694709208808376
|
||
Iter. 2: Coupled cluster CCSD energy : -460.4739513015045418
|
||
Iter. 3: Coupled cluster CCSD energy : -460.4739169480539545
|
||
Iter. 4: Coupled cluster CCSD energy : -460.4738928318295734
|
||
Iter. 5: Coupled cluster CCSD energy : -460.4739020574362485
|
||
Iter. 6: Coupled cluster CCSD energy : -460.4739017814054023
|
||
Iter. 7: Coupled cluster CCSD energy : -460.4739015462223506
|
||
Iter. 8: Coupled cluster CCSD energy : -460.4739016358615231
|
||
Iter. 9: Coupled cluster CCSD energy : -460.4739016210974114
|
||
Iter. 10: Coupled cluster CCSD energy : -460.4739016147156576
|
||
|
||
CCSD energy converged to within 0.10D-07 is -460.473901614716
|
||
Final 2-norm of the CC vector function: 2.30456504D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.1034257085
|
||
|
||
Total RSTAR energy: -460.4601935482
|
||
|
||
Total CCSD energy: -460.4739016147
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 108415
|
||
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 0.4919953561 13.3878746634
|
||
2 0.5135339817 13.9739704796
|
||
3 0.5560948137 15.1321096333
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.981906258650611
|
||
@@ 1 2 -459.960367633062390
|
||
@@ 1 3 -459.917806800996573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5865 %
|
||
|
||
Double Excitation Contribution : 4.4135 %
|
||
|
||
||T1||/||T2|| : 4.6538
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.895010 |
|
||
| 1 1 | 4 5 | 176 | | 0.198086 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.047241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9179
|
||
|
||
Printed all single excitations greater than 0.195537
|
||
|
||
Printed all double excitations greater than 0.042017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9740 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6567 %
|
||
|
||
Double Excitation Contribution : 3.3433 %
|
||
|
||
||T1||/||T2|| : 5.3769
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.689038 |
|
||
| 3 3 | 1 2 | 285 | | 0.689038 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.053273 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.053273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.196628
|
||
|
||
Printed all double excitations greater than 0.036569
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4045 %
|
||
|
||
Double Excitation Contribution : 3.5955 %
|
||
|
||
||T1||/||T2|| : 5.1781
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 2 2 | 240 | | 0.686194 |
|
||
| 3 3 | 2 2 | 286 | | -0.686194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.013578 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | -0.011813 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | 0.015979 |
|
||
| 2 1 2 1 | 2 9 2 4 | 240 138 | 28818 | 0.007714 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.009883 |
|
||
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | -0.012478 |
|
||
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | -0.009042 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | -0.011259 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | -0.012225 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | 0.008628 |
|
||
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.012826 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.014475 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | -0.009414 |
|
||
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.009641 |
|
||
| 2 1 2 1 | 2 9 2 5 | 240 181 | 28861 | -0.007955 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | -0.013578 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | 0.011813 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | -0.015979 |
|
||
| 3 1 3 1 | 2 9 2 4 | 286 138 | 40893 | -0.007714 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.009883 |
|
||
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | 0.012478 |
|
||
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | 0.009042 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.011259 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | 0.012225 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | -0.008628 |
|
||
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.012826 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.014475 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | 0.009414 |
|
||
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.009641 |
|
||
| 3 1 3 1 | 2 9 2 5 | 286 181 | 40936 | 0.007955 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.030363 |
|
||
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | -0.014331 |
|
||
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | -0.010434 |
|
||
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.025246 |
|
||
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | 0.017810 |
|
||
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | 0.011721 |
|
||
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.022148 |
|
||
| 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | -0.008118 |
|
||
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | 0.010935 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | 0.019982 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | -0.019982 |
|
||
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | 0.009663 |
|
||
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | -0.009663 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | 0.030363 |
|
||
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | 0.014331 |
|
||
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | 0.010434 |
|
||
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.025246 |
|
||
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | -0.017810 |
|
||
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | -0.011721 |
|
||
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.022148 |
|
||
| 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | 0.008118 |
|
||
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | -0.010935 |
|
||
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | -0.008525 |
|
||
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | -0.030404 |
|
||
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | 0.012914 |
|
||
| 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | 0.008940 |
|
||
| 2 2 1 1 | 2 2 5 5 | 94 94 | 51743 | -0.009884 |
|
||
| 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | 0.009573 |
|
||
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | 0.010496 |
|
||
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | -0.012610 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | 0.010000 |
|
||
| 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | 0.013062 |
|
||
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | 0.017672 |
|
||
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | -0.010976 |
|
||
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.011747 |
|
||
| 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | -0.009430 |
|
||
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | 0.009660 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | -0.031744 |
|
||
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | 0.016001 |
|
||
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | -0.013038 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.019399 |
|
||
| 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | -0.009038 |
|
||
| 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | -0.008273 |
|
||
| 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | 0.009031 |
|
||
| 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.008303 |
|
||
| 1 1 2 2 | 8 3 2 2 | 166 161 | 61134 | 0.009445 |
|
||
| 1 1 2 2 | 5 4 2 2 | 163 162 | 60643 | -0.007832 |
|
||
| 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | 0.015140 |
|
||
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.021557 |
|
||
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.021567 |
|
||
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | 0.008525 |
|
||
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | 0.030404 |
|
||
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | -0.012914 |
|
||
| 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | -0.008940 |
|
||
| 3 3 1 1 | 2 2 5 5 | 94 94 | 76719 | 0.009884 |
|
||
| 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | -0.009573 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | 0.031744 |
|
||
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | -0.016001 |
|
||
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | 0.013038 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.019399 |
|
||
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | -0.010496 |
|
||
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | 0.012610 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | -0.010000 |
|
||
| 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | -0.013062 |
|
||
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | 0.017672 |
|
||
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | 0.010976 |
|
||
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.011747 |
|
||
| 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | 0.009430 |
|
||
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | 0.009660 |
|
||
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.021567 |
|
||
| 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | 0.009038 |
|
||
| 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | -0.008273 |
|
||
| 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | -0.009031 |
|
||
| 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.008303 |
|
||
| 1 1 3 3 | 8 3 2 2 | 188 183 | 90015 | -0.009445 |
|
||
| 1 1 3 3 | 5 4 2 2 | 185 184 | 89458 | -0.007832 |
|
||
| 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | 0.015140 |
|
||
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.021557 |
|
||
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | 0.020518 |
|
||
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | -0.011986 |
|
||
| 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | 0.010212 |
|
||
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.012950 |
|
||
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | -0.020518 |
|
||
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | 0.011986 |
|
||
| 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | -0.010212 |
|
||
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.012950 |
|
||
| 3 3 2 2 | 2 1 2 2 | 80 79 | 100469 | 0.007969 |
|
||
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | 0.016969 |
|
||
| 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | -0.008629 |
|
||
| 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | 0.008629 |
|
||
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | 0.012128 |
|
||
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | -0.012128 |
|
||
| 2 2 3 3 | 2 1 2 2 | 126 125 | 105230 | -0.007969 |
|
||
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | -0.016969 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.196372
|
||
|
||
Printed all double excitations greater than 0.007585
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216523
|
||
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 0.4335678113 11.7979802949
|
||
2 0.4820750539 13.1179295092
|
||
3 0.5016835952 13.6515050621
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.040333803396777
|
||
@@ 1 2 -459.991826560833488
|
||
@@ 1 3 -459.972218019469722
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7980 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9925 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2185 % / 0.7890 %
|
||
|
||
||T1||/||T2|| : 9.9122
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.786666 |
|
||
| 1 1 | 2 5 | 174 | | -0.303647 |
|
||
| 1 1 | 3 5 | 175 | | 0.345271 |
|
||
| 1 1 | 4 5 | 176 | | 0.344110 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.005058 |
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.011268 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | 0.004965 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.011567 |
|
||
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.017208 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.010400 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.010758 |
|
||
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.007341 |
|
||
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | -0.004720 |
|
||
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.005551 |
|
||
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.006899 |
|
||
| 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | -0.004392 |
|
||
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.006368 |
|
||
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | 0.004588 |
|
||
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.006268 |
|
||
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.006973 |
|
||
| 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | -0.004762 |
|
||
| 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | -0.004316 |
|
||
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | 0.005004 |
|
||
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.008841 |
|
||
| 1 1 1 1 | 4 4 5 4 | 176 133 | (-) 15533 | -0.004318 |
|
||
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.006521 |
|
||
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.005551 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.007065 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.009300 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.007793 |
|
||
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.005352 |
|
||
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.009582 |
|
||
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | 0.004954 |
|
||
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | 0.005081 |
|
||
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.006173 |
|
||
| 1 1 1 1 | 8 3 5 5 | 180 175 | (-) 16285 | -0.004159 |
|
||
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.009092 |
|
||
| 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | -0.005101 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.008226 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.016824 |
|
||
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | 0.005264 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004690 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.008398 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.007393 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.004292 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.007375 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.007952 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.014365 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.016470 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.009822 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.007226 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.008266 |
|
||
| 2 1 2 1 | 7 1 2 5 | 245 173 | (-) 30063 | -0.004138 |
|
||
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | -0.004719 |
|
||
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.004188 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.004985 |
|
||
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.005412 |
|
||
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.005421 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.008253 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.006398 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.008226 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.016824 |
|
||
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | 0.005264 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004690 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.008398 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.007393 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.004292 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.007375 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.007952 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.014365 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.016470 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.009822 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.007226 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.008266 |
|
||
| 3 1 3 1 | 7 1 2 5 | 291 173 | (-) 42368 | -0.004138 |
|
||
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | -0.004719 |
|
||
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.004188 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.004985 |
|
||
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.005412 |
|
||
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.005421 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.008253 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.006398 |
|
||
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.004763 |
|
||
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.007794 |
|
||
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005189 |
|
||
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.004613 |
|
||
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.005154 |
|
||
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.005025 |
|
||
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.005649 |
|
||
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006112 |
|
||
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.006262 |
|
||
| 1 2 2 1 | 1 7 2 5 | 159 99 | (-) 59938 | 0.004108 |
|
||
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.005025 |
|
||
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.005421 |
|
||
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.006262 |
|
||
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.009609 |
|
||
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.004858 |
|
||
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005106 |
|
||
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.009609 |
|
||
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005106 |
|
||
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.004763 |
|
||
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.005025 |
|
||
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.005421 |
|
||
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.006262 |
|
||
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.007794 |
|
||
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005189 |
|
||
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.004613 |
|
||
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.005154 |
|
||
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.005025 |
|
||
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.005649 |
|
||
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006112 |
|
||
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.006262 |
|
||
| 1 3 3 1 | 1 7 2 5 | 181 99 | (-) 88643 | 0.004108 |
|
||
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.009609 |
|
||
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005106 |
|
||
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.009609 |
|
||
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.004858 |
|
||
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.198990
|
||
|
||
|
||
Printed all double excitations greater than 0.004015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2199 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2864 % / 0.4937 %
|
||
|
||
||T1||/||T2|| : 11.2780
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.675734 |
|
||
| 3 3 | 1 2 | 285 | | 0.675734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.031599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
|
||
Printed all single excitations greater than 0.199218
|
||
|
||
|
||
Printed all double excitations greater than 0.017664
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0149 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1895 % / 0.7956 %
|
||
|
||
||T1||/||T2|| : 10.0258
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.689203 |
|
||
| 3 3 | 1 2 | 285 | | -0.689203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.039069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.199013
|
||
|
||
|
||
Printed all double excitations greater than 0.019850
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
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 0.3290514888 8.9539464865
|
||
2 0.4286270718 11.6635359329
|
||
3 0.4784904452 13.0203873463
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.144850125920641
|
||
@@ 2 2 -460.045274542937648
|
||
@@ 2 3 -459.995411169471822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9539 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8711 %
|
||
|
||
Double Excitation Contribution : 4.1289 %
|
||
|
||
||T1||/||T2|| : 4.8186
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.909446 |
|
||
| 1 2 | 2 2 | 160 | | -0.196774 |
|
||
| 1 2 | 4 2 | 162 | | 0.247935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.061580 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.045148 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
Printed all single excitations greater than 0.195828
|
||
|
||
Printed all double excitations greater than 0.040640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6635 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9974 %
|
||
|
||
Double Excitation Contribution : 4.0026 %
|
||
|
||
||T1||/||T2|| : 4.8973
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | -0.278533 |
|
||
| 1 2 | 2 2 | 160 | | -0.532564 |
|
||
| 1 2 | 3 2 | 161 | | 0.744574 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.057424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9586
|
||
|
||
Printed all single excitations greater than 0.195957
|
||
|
||
Printed all double excitations greater than 0.040013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0123 %
|
||
|
||
Double Excitation Contribution : 3.9877 %
|
||
|
||
||T1||/||T2|| : 4.9069
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.782747 |
|
||
| 1 2 | 3 2 | 161 | | 0.574275 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.046646 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.052381 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.060222 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.195972
|
||
|
||
Printed all double excitations greater than 0.039938
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
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 0.3092595998 8.4153817906
|
||
2 0.4029882974 10.9658693928
|
||
3 0.4705440825 12.8041558171
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.164642014922435
|
||
@@ 2 2 -460.070913317310328
|
||
@@ 2 3 -460.003357532197526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9158 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2075 % / 0.8768 %
|
||
|
||
||T1||/||T2|| : 9.5514
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.872170 |
|
||
| 1 2 | 2 2 | 160 | | -0.272616 |
|
||
| 1 2 | 3 2 | 161 | | 0.232697 |
|
||
| 1 2 | 4 2 | 162 | | 0.300831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.028303 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.020864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.198913
|
||
|
||
|
||
Printed all double excitations greater than 0.020825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9659 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0053 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2039 % / 0.7908 %
|
||
|
||
||T1||/||T2|| : 9.9765
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | -0.377398 |
|
||
| 1 2 | 2 2 | 160 | | -0.461918 |
|
||
| 1 2 | 3 2 | 161 | | 0.766923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005489 |
|
||
| 2 1 1 1 | 17 16 3 3 | 63 102 | (-) 22586 | 0.004064 |
|
||
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.006134 |
|
||
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | 0.004040 |
|
||
| 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004406 |
|
||
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004508 |
|
||
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.005133 |
|
||
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.005216 |
|
||
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | 0.007108 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005109 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.011130 |
|
||
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.005428 |
|
||
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | -0.004154 |
|
||
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006751 |
|
||
| 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | 0.004535 |
|
||
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.004938 |
|
||
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.005916 |
|
||
| 2 2 1 2 | 3 4 2 1 | 26 219 | (-) 48640 | 0.004084 |
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.008146 |
|
||
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.010596 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.008357 |
|
||
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | -0.004913 |
|
||
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.008922 |
|
||
| 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | -0.004334 |
|
||
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.006280 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.005164 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.009441 |
|
||
| 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | 0.004252 |
|
||
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | -0.005954 |
|
||
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | 0.005299 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.013339 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.004337 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.010289 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.005788 |
|
||
| 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | 0.004181 |
|
||
| 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | 0.005203 |
|
||
| 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | -0.004219 |
|
||
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.007983 |
|
||
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.005289 |
|
||
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | 0.004758 |
|
||
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | -0.005177 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.016195 |
|
||
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.007913 |
|
||
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.007976 |
|
||
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005601 |
|
||
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005238 |
|
||
| 2 2 1 2 | 5 8 3 1 | 51 223 | (-) 49557 | -0.004182 |
|
||
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | -0.008115 |
|
||
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.005120 |
|
||
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.006625 |
|
||
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.005220 |
|
||
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.007626 |
|
||
| 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | -0.004018 |
|
||
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.006350 |
|
||
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004576 |
|
||
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | -0.005750 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | 0.005671 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | -0.006665 |
|
||
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.005121 |
|
||
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.007932 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.015961 |
|
||
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.005992 |
|
||
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.008320 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.011720 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.015888 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.005444 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.006840 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.006509 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.007471 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.005514 |
|
||
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.010458 |
|
||
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.009026 |
|
||
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.005386 |
|
||
| 1 2 2 2 | 42 5 1 1 | 157 220 | (-) 48994 | -0.004589 |
|
||
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.012265 |
|
||
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.010482 |
|
||
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.006585 |
|
||
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.005454 |
|
||
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004529 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.006302 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.016828 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.004986 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.009036 |
|
||
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005601 |
|
||
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.007053 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.004079 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.008611 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.006269 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.014277 |
|
||
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.005837 |
|
||
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.007042 |
|
||
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005070 |
|
||
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | -0.004908 |
|
||
| 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | 0.004166 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.011554 |
|
||
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | -0.005047 |
|
||
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | 0.005187 |
|
||
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004472 |
|
||
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.004826 |
|
||
| 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | -0.004672 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.004599 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.005500 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.005773 |
|
||
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.005712 |
|
||
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.007053 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.004079 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.008611 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.006269 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.014277 |
|
||
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.007042 |
|
||
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.005121 |
|
||
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.007932 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.007626 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.006132 |
|
||
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.004517 |
|
||
| 4 3 3 3 | 9 9 1 2 | 210 293 | (-) 65326 | -0.004124 |
|
||
| 4 3 1 1 | 10 6 4 3 | 43 52 | (-) 76001 | 0.004084 |
|
||
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.006585 |
|
||
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.005837 |
|
||
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | 0.004529 |
|
||
| 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | -0.004219 |
|
||
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.006645 |
|
||
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004580 |
|
||
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005601 |
|
||
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | -0.004178 |
|
||
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.007556 |
|
||
| 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.004718 |
|
||
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.004439 |
|
||
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.006122 |
|
||
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.199003
|
||
|
||
|
||
Printed all double excitations greater than 0.003989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8042 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8710 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2338 % / 0.8952 %
|
||
|
||
||T1||/||T2|| : 9.3581
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.815862 |
|
||
| 1 2 | 3 2 | 161 | | 0.542008 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.024288 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.030703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.198868
|
||
|
||
|
||
Printed all double excitations greater than 0.021251
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
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 0.3290514888 8.9539464865
|
||
2 0.4286270718 11.6635359330
|
||
3 0.4784904452 13.0203873463
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.144850125920300
|
||
@@ 3 2 -460.045274542937307
|
||
@@ 3 3 -459.995411169471481
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9539 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8711 %
|
||
|
||
Double Excitation Contribution : 4.1289 %
|
||
|
||
||T1||/||T2|| : 4.8186
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.909446 |
|
||
| 1 3 | 2 2 | 182 | | -0.196774 |
|
||
| 1 3 | 4 2 | 184 | | 0.247935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.061580 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.045148 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
Printed all single excitations greater than 0.195828
|
||
|
||
Printed all double excitations greater than 0.040640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6635 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9974 %
|
||
|
||
Double Excitation Contribution : 4.0026 %
|
||
|
||
||T1||/||T2|| : 4.8973
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | -0.278533 |
|
||
| 1 3 | 2 2 | 182 | | -0.532564 |
|
||
| 1 3 | 3 2 | 183 | | 0.744574 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.057424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9586
|
||
|
||
Printed all single excitations greater than 0.195957
|
||
|
||
Printed all double excitations greater than 0.040013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0123 %
|
||
|
||
Double Excitation Contribution : 3.9877 %
|
||
|
||
||T1||/||T2|| : 4.9069
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.782747 |
|
||
| 1 3 | 3 2 | 183 | | 0.574275 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.046646 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.060222 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.052381 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.195972
|
||
|
||
Printed all double excitations greater than 0.039938
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
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 0.3092595998 8.4153817906
|
||
2 0.4029882974 10.9658693928
|
||
3 0.4705440825 12.8041558171
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.164642014922094
|
||
@@ 3 2 -460.070913317309987
|
||
@@ 3 3 -460.003357532197128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9158 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2075 % / 0.8768 %
|
||
|
||
||T1||/||T2|| : 9.5514
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.872170 |
|
||
| 1 3 | 2 2 | 182 | | -0.272616 |
|
||
| 1 3 | 3 2 | 183 | | 0.232697 |
|
||
| 1 3 | 4 2 | 184 | | 0.300831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.028303 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.020864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.198913
|
||
|
||
|
||
Printed all double excitations greater than 0.020825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9659 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0053 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2039 % / 0.7908 %
|
||
|
||
||T1||/||T2|| : 9.9765
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | -0.377398 |
|
||
| 1 3 | 2 2 | 182 | | -0.461918 |
|
||
| 1 3 | 3 2 | 183 | | 0.766923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005489 |
|
||
| 3 1 1 1 | 17 16 3 3 | 63 102 | (-) 22586 | 0.004064 |
|
||
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.006134 |
|
||
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | 0.004040 |
|
||
| 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004406 |
|
||
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.007053 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.004079 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.008611 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.006269 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.014277 |
|
||
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.007042 |
|
||
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.005121 |
|
||
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.007932 |
|
||
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004508 |
|
||
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.005216 |
|
||
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.005133 |
|
||
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | 0.007108 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005109 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.011130 |
|
||
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.005428 |
|
||
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | -0.004154 |
|
||
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006751 |
|
||
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.006132 |
|
||
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.004517 |
|
||
| 1 1 3 1 | 31 3 1 5 | 168 175 | (-) 38970 | -0.004124 |
|
||
| 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | 0.004535 |
|
||
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.004938 |
|
||
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.005916 |
|
||
| 3 2 1 2 | 21 11 4 2 | 90 249 | (-) 55394 | -0.004084 |
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.015961 |
|
||
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.005992 |
|
||
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.008320 |
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.009441 |
|
||
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | -0.005954 |
|
||
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | 0.005299 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.011554 |
|
||
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | -0.005047 |
|
||
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | 0.005187 |
|
||
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.012265 |
|
||
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.010482 |
|
||
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.006585 |
|
||
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.005454 |
|
||
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004529 |
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.013339 |
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.004337 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.010289 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.005788 |
|
||
| 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | 0.004181 |
|
||
| 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | 0.005203 |
|
||
| 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | 0.004219 |
|
||
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.007983 |
|
||
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.005289 |
|
||
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | 0.004758 |
|
||
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | -0.005177 |
|
||
| 3 2 1 2 | 23 15 5 2 | 115 253 | (-) 56311 | -0.004182 |
|
||
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.007042 |
|
||
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004472 |
|
||
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.004826 |
|
||
| 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | -0.004018 |
|
||
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.006350 |
|
||
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004576 |
|
||
| 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | -0.004672 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.004599 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.005500 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.005773 |
|
||
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.005712 |
|
||
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | -0.006665 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.008146 |
|
||
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.010596 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.008357 |
|
||
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | -0.004913 |
|
||
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.005220 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.015888 |
|
||
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.006840 |
|
||
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.007471 |
|
||
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.008922 |
|
||
| 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | -0.004334 |
|
||
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.006280 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.005514 |
|
||
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.010458 |
|
||
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.009026 |
|
||
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.005386 |
|
||
| 1 2 3 2 | 41 12 2 2 | 221 250 | (-) 55748 | -0.004589 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.016828 |
|
||
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.009036 |
|
||
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005601 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.016195 |
|
||
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.007913 |
|
||
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.007976 |
|
||
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005601 |
|
||
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005238 |
|
||
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | -0.008115 |
|
||
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.005120 |
|
||
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.006625 |
|
||
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.007053 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.004079 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.008611 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.006269 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.014277 |
|
||
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.005837 |
|
||
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | -0.004908 |
|
||
| 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | 0.004166 |
|
||
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | -0.005750 |
|
||
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.005121 |
|
||
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.007932 |
|
||
| 4 2 1 1 | 10 6 2 3 | 21 52 | (-) 75979 | 0.004084 |
|
||
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.006585 |
|
||
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.005837 |
|
||
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | 0.004529 |
|
||
| 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | -0.004219 |
|
||
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005601 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.011720 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.005164 |
|
||
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.006302 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.007626 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.007556 |
|
||
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005070 |
|
||
| 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.004718 |
|
||
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.004439 |
|
||
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.006645 |
|
||
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.007626 |
|
||
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.006122 |
|
||
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.005444 |
|
||
| 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | -0.004252 |
|
||
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | -0.005671 |
|
||
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.006509 |
|
||
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.004986 |
|
||
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004580 |
|
||
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005601 |
|
||
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | -0.004178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.199003
|
||
|
||
|
||
Printed all double excitations greater than 0.003989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8042 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8710 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2338 % / 0.8952 %
|
||
|
||
||T1||/||T2|| : 9.3581
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.815862 |
|
||
| 1 3 | 3 2 | 183 | | 0.542008 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.024288 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.030703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.198868
|
||
|
||
|
||
Printed all double excitations greater than 0.021251
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 95005
|
||
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 0.5135338246 13.9739662046
|
||
2 0.5168857466 14.0651766423
|
||
3 0.5513928701 15.0041632403
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.960367790165435
|
||
@@ 4 2 -459.957015868155793
|
||
@@ 4 3 -459.922508744566812
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9740 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0319 %
|
||
|
||
Double Excitation Contribution : 3.9681 %
|
||
|
||
||T1||/||T2|| : 4.9194
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.686807 |
|
||
| 3 2 | 1 2 | 79 | | 0.686807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.058012 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.048193 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.048193 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.058012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.195992
|
||
|
||
Printed all double excitations greater than 0.039840
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2318 %
|
||
|
||
Double Excitation Contribution : 3.7682 %
|
||
|
||
||T1||/||T2|| : 5.0535
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.685479 |
|
||
| 3 2 | 1 2 | 79 | | -0.685479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.045399 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.045399 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.045399 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.045399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.196196
|
||
|
||
Printed all double excitations greater than 0.038824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0042 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2145 %
|
||
|
||
Double Excitation Contribution : 3.7855 %
|
||
|
||
||T1||/||T2|| : 5.0415
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.682518 |
|
||
| 3 2 | 2 2 | 80 | | -0.682518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009804 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010955 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009804 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010955 |
|
||
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.010052 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.012550 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.010141 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.012639 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.032809 |
|
||
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.011004 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.016361 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.032809 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016361 |
|
||
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.009727 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.014372 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.019514 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.014372 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.019514 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.032809 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.014372 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016361 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.019514 |
|
||
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.010052 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.012550 |
|
||
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.009727 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.010141 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.012639 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.032809 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.014372 |
|
||
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.011004 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.016361 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.019514 |
|
||
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | -0.009554 |
|
||
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | 0.009342 |
|
||
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | -0.009017 |
|
||
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.015278 |
|
||
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | -0.009554 |
|
||
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | 0.009554 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | 0.009342 |
|
||
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | -0.009342 |
|
||
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | -0.009017 |
|
||
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | 0.009017 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | -0.009554 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | 0.009342 |
|
||
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | -0.009017 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | 0.015278 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | 0.015278 |
|
||
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.015278 |
|
||
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.012374 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.008356 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.010181 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.011421 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.010620 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.009270 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.009221 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.012374 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.012460 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.012213 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.014403 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.016015 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.009928 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.017531 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.012348 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.020915 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.012136 |
|
||
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.010620 |
|
||
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.008292 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.033249 |
|
||
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.008583 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.012871 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.015138 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.017531 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.012108 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008733 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.008698 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.020915 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.012136 |
|
||
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.010620 |
|
||
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.012374 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.013605 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.012235 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.016051 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.020915 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.012136 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.017372 |
|
||
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.008583 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010924 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.017531 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.008173 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.017531 |
|
||
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.008292 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.008356 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.010181 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.011421 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.010620 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.009270 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.009221 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.012374 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.012871 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.015138 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.017531 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.012108 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.012460 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.012213 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.014403 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.008173 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.017531 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.017531 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.012348 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.017372 |
|
||
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.008583 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008733 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.008698 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.013605 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.012235 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.016051 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.020915 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.012136 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010924 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.017531 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.033249 |
|
||
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.008583 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.016015 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.009928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.196178
|
||
|
||
Printed all double excitations greater than 0.007783
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 189863
|
||
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 0.5016826872 13.6514803540
|
||
2 0.5174562945 14.0807020428
|
||
3 0.5282218065 14.3736465255
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.972218927473079
|
||
@@ 4 2 -459.956445320168029
|
||
@@ 4 3 -459.945679808186583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0149 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1895 % / 0.7956 %
|
||
|
||
||T1||/||T2|| : 10.0256
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.689204 |
|
||
| 3 2 | 1 2 | 79 | | 0.689204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.021516 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.021516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
|
||
Printed all single excitations greater than 0.199012
|
||
|
||
|
||
Printed all double excitations greater than 0.019850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8274 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2000 % / 0.9726 %
|
||
|
||
||T1||/||T2|| : 9.1803
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.694989 |
|
||
| 3 2 | 1 2 | 79 | | -0.694989 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.027920 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.027920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.198824
|
||
|
||
|
||
Printed all double excitations greater than 0.021658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1232 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1493 % / 0.7275 %
|
||
|
||
||T1||/||T2|| : 10.6325
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.684261 |
|
||
| 3 2 | 2 2 | 80 | | 0.684261 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005360 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005541 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005360 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005541 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004460 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004347 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.008432 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005663 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005024 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.016428 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.008282 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.004442 |
|
||
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.005851 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.006732 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.009280 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005024 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.016428 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.006732 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.008282 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.009280 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004460 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004347 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.008432 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.004442 |
|
||
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.005851 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005663 |
|
||
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005357 |
|
||
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004856 |
|
||
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | 0.005605 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.005016 |
|
||
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.005124 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | 0.005605 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.005110 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.005016 |
|
||
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.005124 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | -0.007917 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | 0.003996 |
|
||
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004856 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | 0.006439 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | -0.007917 |
|
||
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.004492 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.003996 |
|
||
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005357 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.005007 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.003901 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.006601 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.005047 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.006199 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.005523 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.005479 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.004605 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004727 |
|
||
| 4 1 1 1 | 9 38 3 4 | 31 167 | (+) 74162 | 0.003815 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006229 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.006176 |
|
||
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.003799 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004061 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.005930 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.007091 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.005596 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005004 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.003862 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004220 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.003850 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.015994 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.004423 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006835 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005875 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004169 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.004118 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004646 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004531 |
|
||
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | -0.003931 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.005440 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.006875 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.006235 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.008033 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006287 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.010788 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.003799 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.006049 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.008909 |
|
||
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004009 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004159 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005552 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.008917 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004113 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003820 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.003849 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.005007 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.003901 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.006601 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.005047 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.006199 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.005523 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.005479 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.004605 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004727 |
|
||
| 4 3 1 3 | 8 2 4 1 | 41 263 | (+) 88284 | 0.003815 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006229 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.004423 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006835 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005875 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004169 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.006176 |
|
||
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.003799 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004061 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.005930 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.007091 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004113 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003820 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004220 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.005440 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.008909 |
|
||
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004009 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.004118 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004646 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004531 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.006875 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.006235 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.008033 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006287 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.010788 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.003799 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.006049 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005552 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.008917 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.015994 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004159 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.005596 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005004 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.003862 |
|
||
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | -0.003931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
|
||
Printed all single excitations greater than 0.199121
|
||
|
||
|
||
Printed all double excitations greater than 0.003746
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 307
|
||
Number of t2 amplitudes : 108108
|
||
Total number of amplitudes in ccsd : 108415
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.4739016147156576
|
||
Iter. 1: Coupled cluster CC3 energy : -460.4844899480996219
|
||
Iter. 2: Coupled cluster CC3 energy : -460.4848547024852792
|
||
Iter. 3: Coupled cluster CC3 energy : -460.4850166603246748
|
||
Iter. 4: Coupled cluster CC3 energy : -460.4850220431627577
|
||
Iter. 5: Coupled cluster CC3 energy : -460.4850182052289824
|
||
Iter. 6: Coupled cluster CC3 energy : -460.4850183998884745
|
||
Iter. 7: Coupled cluster CC3 energy : -460.4850184781167854
|
||
Iter. 8: Coupled cluster CC3 energy : -460.4850184574998480
|
||
Iter. 9: Coupled cluster CC3 energy : -460.4850184572883904
|
||
|
||
CC3 energy converged to within 0.10D-07 is -460.485018457288
|
||
Final 2-norm of the CC vector function: 1.45425991D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.1034257085
|
||
|
||
Total RSTAR energy: -460.4739016147
|
||
|
||
Total CC3 energy: -460.4850184573
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 108415
|
||
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= 0.556095
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4894010178 13.3172791283
|
||
2 0.5113118495 13.9135031883
|
||
3 0.5549682040 15.1014530221
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.995617439482544
|
||
@@ 1 2 -459.973706607771703
|
||
@@ 1 3 -459.930050253336049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4951 %
|
||
|
||
Double Excitation Contribution : 5.5049 %
|
||
|
||
||T1||/||T2|| : 4.1432
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.892370 |
|
||
| 1 1 | 4 5 | 176 | | 0.196208 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.054941 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.048330 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.051589 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.051589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9195
|
||
|
||
Printed all single excitations greater than 0.194417
|
||
|
||
Printed all double excitations greater than 0.046925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9968 %
|
||
|
||
Double Excitation Contribution : 4.0032 %
|
||
|
||
||T1||/||T2|| : 4.8970
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.686826 |
|
||
| 3 3 | 1 2 | 285 | | 0.686826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060054 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060054 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.195956
|
||
|
||
Printed all double excitations greater than 0.040016
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1015 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8427 %
|
||
|
||
Double Excitation Contribution : 4.1573 %
|
||
|
||
||T1||/||T2|| : 4.8014
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 2 2 | 240 | | 0.684358 |
|
||
| 3 3 | 2 2 | 286 | | -0.684358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.015071 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | -0.013134 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | 0.017414 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.012203 |
|
||
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | -0.014076 |
|
||
| 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | 0.008293 |
|
||
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | -0.009577 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | -0.013536 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | -0.013624 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | 0.009059 |
|
||
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.014863 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.015926 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | -0.010209 |
|
||
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.010392 |
|
||
| 2 1 2 1 | 2 9 2 5 | 240 181 | 28861 | -0.008507 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | -0.015071 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | 0.013134 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | -0.017414 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.012203 |
|
||
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | 0.014076 |
|
||
| 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.008293 |
|
||
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | 0.009577 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.013536 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | 0.013624 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | -0.009059 |
|
||
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.014863 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.015926 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | 0.010209 |
|
||
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.010392 |
|
||
| 3 1 3 1 | 2 9 2 5 | 286 181 | 40936 | 0.008507 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.034537 |
|
||
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | -0.014599 |
|
||
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | -0.011683 |
|
||
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.027550 |
|
||
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | 0.018844 |
|
||
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | 0.012082 |
|
||
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.022877 |
|
||
| 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | -0.008313 |
|
||
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | 0.011140 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | 0.023900 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | -0.023900 |
|
||
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | 0.010504 |
|
||
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | -0.010504 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | 0.034537 |
|
||
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | 0.014599 |
|
||
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | 0.011683 |
|
||
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.027550 |
|
||
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | -0.018844 |
|
||
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | -0.012082 |
|
||
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.022877 |
|
||
| 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | 0.008313 |
|
||
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | -0.011140 |
|
||
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | -0.008575 |
|
||
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | -0.032803 |
|
||
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | 0.013337 |
|
||
| 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | 0.009306 |
|
||
| 2 2 1 1 | 2 2 5 5 | 94 94 | 51743 | -0.010712 |
|
||
| 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | 0.010375 |
|
||
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | 0.011487 |
|
||
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | -0.013810 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | 0.011242 |
|
||
| 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | 0.014105 |
|
||
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | 0.018944 |
|
||
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | -0.011581 |
|
||
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.012105 |
|
||
| 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | -0.010685 |
|
||
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | 0.010755 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | -0.034387 |
|
||
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | 0.016696 |
|
||
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | -0.014520 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.020146 |
|
||
| 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | -0.011377 |
|
||
| 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | -0.009883 |
|
||
| 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | 0.011141 |
|
||
| 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.009591 |
|
||
| 1 1 2 2 | 8 3 2 2 | 166 161 | 61134 | 0.010281 |
|
||
| 1 1 2 2 | 5 4 2 2 | 163 162 | 60643 | -0.009070 |
|
||
| 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | 0.016027 |
|
||
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.022550 |
|
||
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.022384 |
|
||
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | 0.008575 |
|
||
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | 0.032803 |
|
||
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | -0.013337 |
|
||
| 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | -0.009306 |
|
||
| 3 3 1 1 | 2 2 5 5 | 94 94 | 76719 | 0.010712 |
|
||
| 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | -0.010375 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | 0.034387 |
|
||
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | -0.016696 |
|
||
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | 0.014520 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.020146 |
|
||
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | -0.011487 |
|
||
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | 0.013810 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | -0.011242 |
|
||
| 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | -0.014105 |
|
||
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | 0.018944 |
|
||
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | 0.011581 |
|
||
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.012105 |
|
||
| 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | 0.010685 |
|
||
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | 0.010755 |
|
||
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.022384 |
|
||
| 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | 0.011377 |
|
||
| 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | -0.009883 |
|
||
| 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | -0.011141 |
|
||
| 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.009591 |
|
||
| 1 1 3 3 | 8 3 2 2 | 188 183 | 90015 | -0.010281 |
|
||
| 1 1 3 3 | 5 4 2 2 | 185 184 | 89458 | -0.009070 |
|
||
| 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | 0.016027 |
|
||
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.022550 |
|
||
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | 0.022145 |
|
||
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | -0.012558 |
|
||
| 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | 0.011486 |
|
||
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.013332 |
|
||
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | -0.022145 |
|
||
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | 0.012558 |
|
||
| 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | -0.011486 |
|
||
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.013332 |
|
||
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | 0.017581 |
|
||
| 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | -0.009976 |
|
||
| 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | 0.009976 |
|
||
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | 0.012581 |
|
||
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | -0.012581 |
|
||
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | -0.017581 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.195799
|
||
|
||
Printed all double excitations greater than 0.008156
|
||
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= 0.554968
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.489401 13.317292
|
||
2 0.511312 13.913516
|
||
3 0.554969 15.101476
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.930049397659275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4951 %
|
||
|
||
Double Excitation Contribution : 5.5049 %
|
||
|
||
||T1||/||T2|| : 4.1432
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.892370 |
|
||
| 1 1 | 4 5 | 176 | | 0.196208 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.054941 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.048330 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.051589 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.051589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9195
|
||
|
||
Printed all single excitations greater than 0.194417
|
||
|
||
Printed all double excitations greater than 0.046925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9968 %
|
||
|
||
Double Excitation Contribution : 4.0032 %
|
||
|
||
||T1||/||T2|| : 4.8970
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.686826 |
|
||
| 3 3 | 1 2 | 285 | | 0.686826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060054 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060054 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.195956
|
||
|
||
Printed all double excitations greater than 0.040016
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1015 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8427 %
|
||
|
||
Double Excitation Contribution : 4.1573 %
|
||
|
||
||T1||/||T2|| : 4.8014
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 2 2 | 240 | | 0.684358 |
|
||
| 3 3 | 2 2 | 286 | | -0.684358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.015071 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | -0.013134 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | 0.017414 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.012203 |
|
||
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | -0.014076 |
|
||
| 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | 0.008293 |
|
||
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | -0.009577 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | -0.013536 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | -0.013624 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | 0.009059 |
|
||
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.014863 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.015926 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | -0.010209 |
|
||
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.010392 |
|
||
| 2 1 2 1 | 2 9 2 5 | 240 181 | 28861 | -0.008507 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | -0.015071 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | 0.013134 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | -0.017414 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.012203 |
|
||
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | 0.014076 |
|
||
| 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.008293 |
|
||
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | 0.009577 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.013536 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | 0.013624 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | -0.009059 |
|
||
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.014863 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.015926 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | 0.010209 |
|
||
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.010392 |
|
||
| 3 1 3 1 | 2 9 2 5 | 286 181 | 40936 | 0.008507 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.034537 |
|
||
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | -0.014599 |
|
||
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | -0.011683 |
|
||
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.027550 |
|
||
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | 0.018844 |
|
||
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | 0.012082 |
|
||
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.022877 |
|
||
| 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | -0.008313 |
|
||
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | 0.011140 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | 0.023900 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | -0.023900 |
|
||
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | 0.010504 |
|
||
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | -0.010504 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | 0.034537 |
|
||
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | 0.014599 |
|
||
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | 0.011683 |
|
||
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.027550 |
|
||
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | -0.018844 |
|
||
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | -0.012082 |
|
||
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.022877 |
|
||
| 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | 0.008313 |
|
||
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | -0.011140 |
|
||
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | -0.008575 |
|
||
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | -0.032803 |
|
||
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | 0.013337 |
|
||
| 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | 0.009306 |
|
||
| 2 2 1 1 | 2 2 5 5 | 94 94 | 51743 | -0.010712 |
|
||
| 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | 0.010375 |
|
||
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | 0.011487 |
|
||
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | -0.013810 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | 0.011242 |
|
||
| 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | 0.014105 |
|
||
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | 0.018944 |
|
||
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | -0.011581 |
|
||
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.012105 |
|
||
| 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | -0.010685 |
|
||
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | 0.010755 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | -0.034387 |
|
||
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | 0.016696 |
|
||
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | -0.014520 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.020146 |
|
||
| 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | -0.011377 |
|
||
| 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | -0.009883 |
|
||
| 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | 0.011141 |
|
||
| 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.009591 |
|
||
| 1 1 2 2 | 8 3 2 2 | 166 161 | 61134 | 0.010281 |
|
||
| 1 1 2 2 | 5 4 2 2 | 163 162 | 60643 | -0.009070 |
|
||
| 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | 0.016027 |
|
||
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.022550 |
|
||
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.022384 |
|
||
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | 0.008575 |
|
||
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | 0.032803 |
|
||
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | -0.013337 |
|
||
| 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | -0.009306 |
|
||
| 3 3 1 1 | 2 2 5 5 | 94 94 | 76719 | 0.010712 |
|
||
| 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | -0.010375 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | 0.034387 |
|
||
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | -0.016696 |
|
||
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | 0.014520 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.020146 |
|
||
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | -0.011487 |
|
||
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | 0.013810 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | -0.011242 |
|
||
| 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | -0.014105 |
|
||
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | 0.018944 |
|
||
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | 0.011581 |
|
||
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.012105 |
|
||
| 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | 0.010685 |
|
||
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | 0.010755 |
|
||
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.022384 |
|
||
| 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | 0.011377 |
|
||
| 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | -0.009883 |
|
||
| 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | -0.011141 |
|
||
| 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.009591 |
|
||
| 1 1 3 3 | 8 3 2 2 | 188 183 | 90015 | -0.010281 |
|
||
| 1 1 3 3 | 5 4 2 2 | 185 184 | 89458 | -0.009070 |
|
||
| 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | 0.016027 |
|
||
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.022550 |
|
||
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | 0.022145 |
|
||
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | -0.012558 |
|
||
| 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | 0.011486 |
|
||
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.013332 |
|
||
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | -0.022145 |
|
||
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | 0.012558 |
|
||
| 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | -0.011486 |
|
||
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.013332 |
|
||
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | 0.017581 |
|
||
| 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | -0.009976 |
|
||
| 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | 0.009976 |
|
||
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | 0.012581 |
|
||
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | -0.012581 |
|
||
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | -0.017581 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.195799
|
||
|
||
Printed all double excitations greater than 0.008156
|
||
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= 0.511312
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.489457 13.318810
|
||
2 0.511367 13.915001
|
||
|
||
Converged root to diff. -0.000055 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.973651548060730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3188 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5155 %
|
||
|
||
Double Excitation Contribution : 5.4845 %
|
||
|
||
||T1||/||T2|| : 4.1513
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.892475 |
|
||
| 1 1 | 4 5 | 176 | | 0.196214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.054812 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.048230 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.051361 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.051361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9196
|
||
|
||
Printed all single excitations greater than 0.194438
|
||
|
||
Printed all double excitations greater than 0.046838
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9150 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0085 %
|
||
|
||
Double Excitation Contribution : 3.9915 %
|
||
|
||
||T1||/||T2|| : 4.9044
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.686869 |
|
||
| 3 3 | 1 2 | 285 | | 0.686869 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.059919 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.059919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.195968
|
||
|
||
Printed all double excitations greater than 0.039958
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.489457
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.489485 13.319560
|
||
|
||
Converged root to diff. -0.000028 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -459.995533602240812
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5237 %
|
||
|
||
Double Excitation Contribution : 5.4763 %
|
||
|
||
||T1||/||T2|| : 4.1546
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.892526 |
|
||
| 1 1 | 4 5 | 176 | | 0.196203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.054758 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.048198 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.051281 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.051281 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9196
|
||
|
||
Printed all single excitations greater than 0.194447
|
||
|
||
Printed all double excitations greater than 0.046803
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216523
|
||
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= 0.501684
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4326654992 11.7734271334
|
||
2 0.4811968325 13.0940318886
|
||
3 0.5000411352 13.6068114509
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.052352958079894
|
||
@@ 1 2 -460.003821624831687
|
||
@@ 1 3 -459.984977322081477
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7654 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2713 % / 0.9633 %
|
||
|
||
||T1||/||T2|| : 8.9443
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.787973 |
|
||
| 1 1 | 2 5 | 174 | | -0.301917 |
|
||
| 1 1 | 3 5 | 175 | | 0.341977 |
|
||
| 1 1 | 4 5 | 176 | | 0.342283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.005326 |
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.012826 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | 0.005455 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.012785 |
|
||
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.019115 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.011428 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.011938 |
|
||
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.007785 |
|
||
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | -0.005010 |
|
||
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.005801 |
|
||
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.007302 |
|
||
| 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | -0.004782 |
|
||
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.006900 |
|
||
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | 0.004904 |
|
||
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.006913 |
|
||
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.007618 |
|
||
| 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | -0.005138 |
|
||
| 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | -0.004630 |
|
||
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | 0.005450 |
|
||
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.009634 |
|
||
| 1 1 1 1 | 4 4 5 4 | 176 133 | (-) 15533 | -0.004681 |
|
||
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.007153 |
|
||
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.005822 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.007451 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.010907 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.008965 |
|
||
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.005754 |
|
||
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.009956 |
|
||
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | 0.005219 |
|
||
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | 0.005264 |
|
||
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.006776 |
|
||
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.009841 |
|
||
| 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | -0.005400 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.009162 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.018792 |
|
||
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | 0.005443 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004768 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.008778 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.008023 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.004752 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.008051 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.008800 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.017479 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.019875 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.011687 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.007961 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.009074 |
|
||
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | -0.005485 |
|
||
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.004625 |
|
||
| 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.004458 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.005489 |
|
||
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.006286 |
|
||
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.005886 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.009150 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.007172 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.009162 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.018792 |
|
||
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | 0.005443 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004768 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.008778 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.008023 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.004752 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.008051 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.008800 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.017479 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.019875 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.011687 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.007961 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.009074 |
|
||
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | -0.005485 |
|
||
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.004625 |
|
||
| 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.004458 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.005489 |
|
||
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.006286 |
|
||
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.005886 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.009150 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.007172 |
|
||
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.005023 |
|
||
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.008680 |
|
||
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005497 |
|
||
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.005562 |
|
||
| 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | -0.004499 |
|
||
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.006053 |
|
||
| 1 2 2 1 | 4 1 2 5 | 162 93 | (-) 60412 | 0.004587 |
|
||
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.005663 |
|
||
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.006439 |
|
||
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006532 |
|
||
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.006793 |
|
||
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.005663 |
|
||
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.005886 |
|
||
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.006793 |
|
||
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.011819 |
|
||
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.005572 |
|
||
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005287 |
|
||
| 1 1 2 2 | 5 3 2 2 | 163 161 | (-) 60642 | 0.004730 |
|
||
| 1 1 2 2 | 5 4 2 2 | 163 162 | (-) 60643 | 0.004451 |
|
||
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.011819 |
|
||
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005287 |
|
||
| 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | -0.004730 |
|
||
| 4 1 3 2 | 1 4 2 2 | 213 162 | (-) 70018 | -0.004451 |
|
||
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.005023 |
|
||
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.005663 |
|
||
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.005886 |
|
||
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.006793 |
|
||
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.008680 |
|
||
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005497 |
|
||
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.005562 |
|
||
| 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | -0.004499 |
|
||
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.006053 |
|
||
| 1 3 3 1 | 4 1 2 5 | 184 93 | (-) 89183 | 0.004587 |
|
||
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.005663 |
|
||
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.006439 |
|
||
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006532 |
|
||
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.006793 |
|
||
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.011819 |
|
||
| 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | 0.004730 |
|
||
| 1 4 3 2 | 4 1 2 2 | 184 127 | (-) 89217 | 0.004451 |
|
||
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005287 |
|
||
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.011819 |
|
||
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.005572 |
|
||
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005287 |
|
||
| 1 1 3 3 | 5 3 2 2 | 185 183 | (-) 89457 | -0.004730 |
|
||
| 1 1 3 3 | 5 4 2 2 | 185 184 | (-) 89458 | -0.004451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.198762
|
||
|
||
|
||
Printed all double excitations greater than 0.004444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0940 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0657 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3622 % / 0.5721 %
|
||
|
||
||T1||/||T2|| : 10.2973
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.676175 |
|
||
| 3 3 | 1 2 | 285 | | 0.676175 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.037530 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
|
||
Printed all single excitations greater than 0.199064
|
||
|
||
|
||
Printed all double excitations greater than 0.019332
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7969 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2314 % / 0.9717 %
|
||
|
||
||T1||/||T2|| : 9.0619
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.689698 |
|
||
| 3 3 | 1 2 | 285 | | -0.689698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.046088 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.198793
|
||
|
||
|
||
Printed all double excitations greater than 0.021937
|
||
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= 0.500041
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.432665 11.773402
|
||
2 0.481196 13.094018
|
||
3 0.500041 13.606795
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.984977944095419
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7654 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2713 % / 0.9633 %
|
||
|
||
||T1||/||T2|| : 8.9443
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.787973 |
|
||
| 1 1 | 2 5 | 174 | | -0.301917 |
|
||
| 1 1 | 3 5 | 175 | | 0.341977 |
|
||
| 1 1 | 4 5 | 176 | | 0.342283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.005326 |
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.012826 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | 0.005455 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.012785 |
|
||
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.019115 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.011428 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.011938 |
|
||
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.007785 |
|
||
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | -0.005010 |
|
||
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.005801 |
|
||
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.007302 |
|
||
| 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | -0.004782 |
|
||
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.006900 |
|
||
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | 0.004904 |
|
||
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.006913 |
|
||
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.007618 |
|
||
| 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | -0.005138 |
|
||
| 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | -0.004630 |
|
||
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | 0.005450 |
|
||
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.009634 |
|
||
| 1 1 1 1 | 4 4 5 4 | 176 133 | (-) 15533 | -0.004681 |
|
||
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.007153 |
|
||
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.005822 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.007451 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.010907 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.008965 |
|
||
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.005754 |
|
||
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.009956 |
|
||
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | 0.005219 |
|
||
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | 0.005264 |
|
||
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.006776 |
|
||
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.009841 |
|
||
| 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | -0.005400 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.009162 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.018792 |
|
||
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | 0.005443 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004768 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.008778 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.008023 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.004752 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.008051 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.008800 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.017479 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.019875 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.011687 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.007961 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.009074 |
|
||
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | -0.005485 |
|
||
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.004625 |
|
||
| 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.004458 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.005489 |
|
||
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.006286 |
|
||
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.005886 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.009150 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.007172 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.009162 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.018792 |
|
||
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | 0.005443 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004768 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.008778 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.008023 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.004752 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.008051 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.008800 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.017479 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.019875 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.011687 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.007961 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.009074 |
|
||
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | -0.005485 |
|
||
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.004625 |
|
||
| 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.004458 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.005489 |
|
||
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.006286 |
|
||
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.005886 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.009150 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.007172 |
|
||
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.005023 |
|
||
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.008680 |
|
||
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005497 |
|
||
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.005562 |
|
||
| 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | -0.004499 |
|
||
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.006053 |
|
||
| 1 2 2 1 | 4 1 2 5 | 162 93 | (-) 60412 | 0.004587 |
|
||
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.005663 |
|
||
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.006439 |
|
||
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006532 |
|
||
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.006793 |
|
||
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.005663 |
|
||
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.005886 |
|
||
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.006793 |
|
||
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.011819 |
|
||
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.005572 |
|
||
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005287 |
|
||
| 1 1 2 2 | 5 3 2 2 | 163 161 | (-) 60642 | 0.004730 |
|
||
| 1 1 2 2 | 5 4 2 2 | 163 162 | (-) 60643 | 0.004451 |
|
||
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.011819 |
|
||
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005287 |
|
||
| 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | -0.004730 |
|
||
| 4 1 3 2 | 1 4 2 2 | 213 162 | (-) 70018 | -0.004451 |
|
||
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.005023 |
|
||
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.005663 |
|
||
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.005886 |
|
||
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.006793 |
|
||
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.008680 |
|
||
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005497 |
|
||
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.005562 |
|
||
| 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | -0.004499 |
|
||
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.006053 |
|
||
| 1 3 3 1 | 4 1 2 5 | 184 93 | (-) 89183 | 0.004587 |
|
||
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.005663 |
|
||
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.006439 |
|
||
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006532 |
|
||
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.006793 |
|
||
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.011819 |
|
||
| 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | 0.004730 |
|
||
| 1 4 3 2 | 4 1 2 2 | 184 127 | (-) 89217 | 0.004451 |
|
||
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005287 |
|
||
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.011819 |
|
||
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.005572 |
|
||
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005287 |
|
||
| 1 1 3 3 | 5 3 2 2 | 185 183 | (-) 89457 | -0.004730 |
|
||
| 1 1 3 3 | 5 4 2 2 | 185 184 | (-) 89458 | -0.004451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.198762
|
||
|
||
|
||
Printed all double excitations greater than 0.004444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0940 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0657 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3622 % / 0.5721 %
|
||
|
||
||T1||/||T2|| : 10.2973
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.676175 |
|
||
| 3 3 | 1 2 | 285 | | 0.676175 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.037530 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
|
||
Printed all single excitations greater than 0.199064
|
||
|
||
|
||
Printed all double excitations greater than 0.019332
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7969 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2314 % / 0.9717 %
|
||
|
||
||T1||/||T2|| : 9.0619
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.689698 |
|
||
| 3 3 | 1 2 | 285 | | -0.689698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.046088 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.198793
|
||
|
||
|
||
Printed all double excitations greater than 0.021937
|
||
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= 0.481196
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.432680 11.773833
|
||
2 0.481210 13.094379
|
||
|
||
Converged root to diff. -0.000013 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -460.003808876891412
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7738 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7669 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2709 % / 0.9622 %
|
||
|
||
||T1||/||T2|| : 8.9497
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.787999 |
|
||
| 1 1 | 2 5 | 174 | | -0.301912 |
|
||
| 1 1 | 3 5 | 175 | | 0.341964 |
|
||
| 1 1 | 4 5 | 176 | | 0.342268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.005323 |
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.012815 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | 0.005452 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.012777 |
|
||
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.019102 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.011422 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.011930 |
|
||
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.007783 |
|
||
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | -0.005009 |
|
||
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.005799 |
|
||
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.007301 |
|
||
| 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | -0.004779 |
|
||
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.006897 |
|
||
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | 0.004902 |
|
||
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.006908 |
|
||
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.007614 |
|
||
| 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | -0.005135 |
|
||
| 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | -0.004628 |
|
||
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | 0.005448 |
|
||
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.009631 |
|
||
| 1 1 1 1 | 4 4 5 4 | 176 133 | (-) 15533 | -0.004679 |
|
||
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.007149 |
|
||
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.005820 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.007444 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.010896 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.008958 |
|
||
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.005752 |
|
||
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.009953 |
|
||
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | 0.005218 |
|
||
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | 0.005263 |
|
||
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.006773 |
|
||
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.009837 |
|
||
| 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | -0.005399 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.009156 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.018777 |
|
||
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | 0.005443 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004769 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.008777 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.008020 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.004749 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.008046 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.008796 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.017455 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.019848 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.011674 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.007956 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.009069 |
|
||
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | -0.005479 |
|
||
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.004623 |
|
||
| 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.004455 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.005485 |
|
||
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.006281 |
|
||
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.005884 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.009145 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.007167 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.009156 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.018777 |
|
||
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | 0.005443 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004769 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.008777 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.008020 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.004749 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.008046 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.008796 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.017455 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.019848 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.011674 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.007956 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.009069 |
|
||
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | -0.005479 |
|
||
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.004623 |
|
||
| 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.004455 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.005485 |
|
||
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.006281 |
|
||
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.005884 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.009145 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.007167 |
|
||
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.005022 |
|
||
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.008674 |
|
||
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005496 |
|
||
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.005558 |
|
||
| 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | -0.004495 |
|
||
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.006049 |
|
||
| 1 2 2 1 | 4 1 2 5 | 162 93 | (-) 60412 | 0.004586 |
|
||
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.005658 |
|
||
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.006432 |
|
||
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006529 |
|
||
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.006790 |
|
||
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.005658 |
|
||
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.005884 |
|
||
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.006790 |
|
||
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.011810 |
|
||
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.005569 |
|
||
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005287 |
|
||
| 1 1 2 2 | 5 3 2 2 | 163 161 | (-) 60642 | 0.004727 |
|
||
| 1 1 2 2 | 5 4 2 2 | 163 162 | (-) 60643 | 0.004449 |
|
||
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.011810 |
|
||
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005287 |
|
||
| 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | -0.004727 |
|
||
| 4 1 3 2 | 1 4 2 2 | 213 162 | (-) 70018 | -0.004449 |
|
||
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.005022 |
|
||
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.005658 |
|
||
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.005884 |
|
||
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.006790 |
|
||
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.008674 |
|
||
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005496 |
|
||
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.005558 |
|
||
| 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | -0.004495 |
|
||
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.006049 |
|
||
| 1 3 3 1 | 4 1 2 5 | 184 93 | (-) 89183 | 0.004586 |
|
||
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.005658 |
|
||
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.006432 |
|
||
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006529 |
|
||
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.006790 |
|
||
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.011810 |
|
||
| 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | 0.004727 |
|
||
| 1 4 3 2 | 4 1 2 2 | 184 127 | (-) 89217 | 0.004449 |
|
||
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005287 |
|
||
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.011810 |
|
||
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.005569 |
|
||
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005287 |
|
||
| 1 1 3 3 | 5 3 2 2 | 185 183 | (-) 89457 | -0.004727 |
|
||
| 1 1 3 3 | 5 4 2 2 | 185 184 | (-) 89458 | -0.004449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.198763
|
||
|
||
|
||
Printed all double excitations greater than 0.004442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0944 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0668 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3617 % / 0.5715 %
|
||
|
||
||T1||/||T2|| : 10.3032
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.676181 |
|
||
| 3 3 | 1 2 | 285 | | 0.676181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.037490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
|
||
Printed all single excitations greater than 0.199065
|
||
|
||
|
||
Printed all double excitations greater than 0.019321
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.432680
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.432719 11.774894
|
||
|
||
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 -460.052299043979531
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7749 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7706 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2699 % / 0.9595 %
|
||
|
||
||T1||/||T2|| : 8.9632
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.788057 |
|
||
| 1 1 | 2 5 | 174 | | -0.301895 |
|
||
| 1 1 | 3 5 | 175 | | 0.341938 |
|
||
| 1 1 | 4 5 | 176 | | 0.342246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.005318 |
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.012787 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | 0.005443 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.012757 |
|
||
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.019071 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.011406 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.011913 |
|
||
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.007780 |
|
||
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | -0.005006 |
|
||
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.005796 |
|
||
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.007296 |
|
||
| 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | -0.004773 |
|
||
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.006890 |
|
||
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | 0.004898 |
|
||
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.006898 |
|
||
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.007606 |
|
||
| 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | -0.005129 |
|
||
| 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | -0.004624 |
|
||
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | 0.005442 |
|
||
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.009621 |
|
||
| 1 1 1 1 | 4 4 5 4 | 176 133 | (-) 15533 | -0.004675 |
|
||
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.007140 |
|
||
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.005817 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.007429 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.010870 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.008939 |
|
||
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.005747 |
|
||
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.009947 |
|
||
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | 0.005216 |
|
||
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | 0.005260 |
|
||
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.006765 |
|
||
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.009828 |
|
||
| 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | -0.005395 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.009138 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.018745 |
|
||
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | 0.005442 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004769 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.008775 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.008012 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.004742 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.008036 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.008786 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.017390 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.019779 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.011643 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.007947 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.009060 |
|
||
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | -0.005465 |
|
||
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.004616 |
|
||
| 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.004443 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.005475 |
|
||
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.006270 |
|
||
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.005876 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.009130 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.007154 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.009138 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.018745 |
|
||
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | 0.005442 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004769 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.008775 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.008012 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.004742 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.008036 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.008786 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.017390 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.019779 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.011643 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.007947 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.009060 |
|
||
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | -0.005465 |
|
||
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.004616 |
|
||
| 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.004443 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.005475 |
|
||
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.006270 |
|
||
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.005876 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.009130 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.007154 |
|
||
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.005017 |
|
||
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.008661 |
|
||
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005493 |
|
||
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.005546 |
|
||
| 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | -0.004486 |
|
||
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.006038 |
|
||
| 1 2 2 1 | 4 1 2 5 | 162 93 | (-) 60412 | 0.004580 |
|
||
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.005648 |
|
||
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.006419 |
|
||
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006523 |
|
||
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.006782 |
|
||
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.005648 |
|
||
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.005876 |
|
||
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.006782 |
|
||
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.011781 |
|
||
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.005561 |
|
||
| 1 1 2 2 | 10 1 2 2 | 168 159 | (-) 61465 | -0.004436 |
|
||
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005286 |
|
||
| 1 1 2 2 | 5 3 2 2 | 163 161 | (-) 60642 | 0.004720 |
|
||
| 1 1 2 2 | 5 4 2 2 | 163 162 | (-) 60643 | 0.004442 |
|
||
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.011781 |
|
||
| 4 1 3 2 | 2 1 2 2 | 214 159 | (-) 70228 | 0.004436 |
|
||
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005286 |
|
||
| 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | -0.004720 |
|
||
| 4 1 3 2 | 1 4 2 2 | 213 162 | (-) 70018 | -0.004442 |
|
||
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.005017 |
|
||
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.005648 |
|
||
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.005876 |
|
||
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.006782 |
|
||
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.008661 |
|
||
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005493 |
|
||
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.005546 |
|
||
| 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | -0.004486 |
|
||
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.006038 |
|
||
| 1 3 3 1 | 4 1 2 5 | 184 93 | (-) 89183 | 0.004580 |
|
||
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.005648 |
|
||
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.006419 |
|
||
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006523 |
|
||
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.006782 |
|
||
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.011781 |
|
||
| 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | 0.004720 |
|
||
| 1 4 3 2 | 4 1 2 2 | 184 127 | (-) 89217 | 0.004442 |
|
||
| 1 4 3 2 | 1 2 2 2 | 181 128 | (-) 88672 | -0.004436 |
|
||
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005286 |
|
||
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.011781 |
|
||
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.005561 |
|
||
| 1 1 3 3 | 10 1 2 2 | 190 181 | (-) 90390 | 0.004436 |
|
||
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005286 |
|
||
| 1 1 3 3 | 5 3 2 2 | 185 183 | (-) 89457 | -0.004720 |
|
||
| 1 1 3 3 | 5 4 2 2 | 185 184 | (-) 89458 | -0.004442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.198767
|
||
|
||
|
||
Printed all double excitations greater than 0.004435
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
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= 0.478490
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3262834839 8.8786252429
|
||
2 0.4264987904 11.6056224505
|
||
3 0.4758295119 12.9479796666
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.158734973346895
|
||
@@ 2 2 -460.058519666894085
|
||
@@ 2 3 -460.009188945394783
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9542 %
|
||
|
||
Double Excitation Contribution : 5.0458 %
|
||
|
||
||T1||/||T2|| : 4.3380
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.904799 |
|
||
| 1 2 | 2 2 | 160 | | -0.196319 |
|
||
| 1 2 | 4 2 | 162 | | 0.247436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.045423 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.071472 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.055371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.194889
|
||
|
||
Printed all double excitations greater than 0.044926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2221 %
|
||
|
||
Double Excitation Contribution : 4.7779 %
|
||
|
||
||T1||/||T2|| : 4.4643
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | -0.273662 |
|
||
| 1 2 | 2 2 | 160 | | -0.530101 |
|
||
| 1 2 | 3 2 | 161 | | 0.743354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.065385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9554
|
||
|
||
Printed all single excitations greater than 0.195164
|
||
|
||
Printed all double excitations greater than 0.043717
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1197 %
|
||
|
||
Double Excitation Contribution : 4.8803 %
|
||
|
||
||T1||/||T2|| : 4.4148
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.781393 |
|
||
| 1 2 | 3 2 | 161 | | 0.568498 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.056107 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.059104 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.045370 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.068647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
Printed all single excitations greater than 0.195059
|
||
|
||
Printed all double excitations greater than 0.044183
|
||
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= 0.475830
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.326285 8.878671
|
||
2 0.426501 11.605674
|
||
3 0.475831 12.948017
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -460.009187561982287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8787 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9542 %
|
||
|
||
Double Excitation Contribution : 5.0458 %
|
||
|
||
||T1||/||T2|| : 4.3380
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.904802 |
|
||
| 1 2 | 2 2 | 160 | | -0.196312 |
|
||
| 1 2 | 4 2 | 162 | | 0.247435 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.045423 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.071473 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.055371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.194889
|
||
|
||
Printed all double excitations greater than 0.044926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2221 %
|
||
|
||
Double Excitation Contribution : 4.7779 %
|
||
|
||
||T1||/||T2|| : 4.4643
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | -0.273649 |
|
||
| 1 2 | 2 2 | 160 | | -0.530109 |
|
||
| 1 2 | 3 2 | 161 | | 0.743352 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.065384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9554
|
||
|
||
Printed all single excitations greater than 0.195164
|
||
|
||
Printed all double excitations greater than 0.043717
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1197 %
|
||
|
||
Double Excitation Contribution : 4.8803 %
|
||
|
||
||T1||/||T2|| : 4.4148
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.781387 |
|
||
| 1 2 | 3 2 | 161 | | 0.568508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.056106 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.059104 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.045370 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.068646 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
Printed all single excitations greater than 0.195059
|
||
|
||
Printed all double excitations greater than 0.044183
|
||
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= 0.426501
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.326351 8.880472
|
||
2 0.426562 11.607336
|
||
|
||
Converged root to diff. -0.000061 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -460.058456677656977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8805 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9735 %
|
||
|
||
Double Excitation Contribution : 5.0265 %
|
||
|
||
||T1||/||T2|| : 4.3468
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.904950 |
|
||
| 1 2 | 2 2 | 160 | | -0.196248 |
|
||
| 1 2 | 4 2 | 162 | | 0.247387 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.045236 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.071219 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.055103 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.194909
|
||
|
||
Printed all double excitations greater than 0.044840
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6073 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2379 %
|
||
|
||
Double Excitation Contribution : 4.7621 %
|
||
|
||
||T1||/||T2|| : 4.4720
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | -0.273617 |
|
||
| 1 2 | 2 2 | 160 | | -0.530189 |
|
||
| 1 2 | 3 2 | 161 | | 0.743412 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.065211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9554
|
||
|
||
Printed all single excitations greater than 0.195180
|
||
|
||
Printed all double excitations greater than 0.043644
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.326351
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.326479 8.883948
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.326479
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.326479 8.883946
|
||
|
||
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 -460.158539432096177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0086 %
|
||
|
||
Double Excitation Contribution : 4.9914 %
|
||
|
||
||T1||/||T2|| : 4.3628
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.905193 |
|
||
| 1 2 | 2 2 | 160 | | -0.196172 |
|
||
| 1 2 | 4 2 | 162 | | 0.247350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.044880 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.070761 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.054610 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
Printed all single excitations greater than 0.194945
|
||
|
||
Printed all double excitations greater than 0.044683
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
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= 0.470544
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3074848898 8.3670894746
|
||
2 0.4016948751 10.9306735809
|
||
3 0.4684166649 12.7462658382
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.177533567507112
|
||
@@ 2 2 -460.083323582212415
|
||
@@ 2 3 -460.016601792414122
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3671 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6653 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2641 % / 1.0706 %
|
||
|
||
||T1||/||T2|| : 8.5978
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.872677 |
|
||
| 1 2 | 2 2 | 160 | | -0.270265 |
|
||
| 1 2 | 3 2 | 161 | | 0.230207 |
|
||
| 1 2 | 4 2 | 162 | | 0.299945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.033200 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.025573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.198661
|
||
|
||
|
||
Printed all double excitations greater than 0.023106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9307 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7893 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2578 % / 0.9529 %
|
||
|
||
||T1||/||T2|| : 9.0332
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | -0.371976 |
|
||
| 1 2 | 2 2 | 160 | | -0.465026 |
|
||
| 1 2 | 3 2 | 161 | | 0.766482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.006110 |
|
||
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.006866 |
|
||
| 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004726 |
|
||
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004582 |
|
||
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.005850 |
|
||
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.005633 |
|
||
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | 0.007619 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005461 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.011985 |
|
||
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.006011 |
|
||
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006943 |
|
||
| 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | 0.005002 |
|
||
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.005331 |
|
||
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.006309 |
|
||
| 2 2 1 2 | 3 4 2 1 | 26 219 | (-) 48640 | 0.004419 |
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.010250 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.004480 |
|
||
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.012865 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.009858 |
|
||
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | -0.005306 |
|
||
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.009873 |
|
||
| 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | -0.004643 |
|
||
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.006877 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.006442 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.011506 |
|
||
| 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | 0.004975 |
|
||
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | -0.006974 |
|
||
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | 0.005776 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.016222 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.005327 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.012241 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.006537 |
|
||
| 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | 0.004970 |
|
||
| 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | 0.005997 |
|
||
| 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | -0.004759 |
|
||
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.008683 |
|
||
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.005677 |
|
||
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | 0.004854 |
|
||
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | -0.005358 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.018378 |
|
||
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.008635 |
|
||
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.008432 |
|
||
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005789 |
|
||
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005396 |
|
||
| 2 2 1 2 | 5 8 3 1 | 51 223 | (-) 49557 | -0.004578 |
|
||
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | -0.009526 |
|
||
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.005928 |
|
||
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.007523 |
|
||
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.005923 |
|
||
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.008746 |
|
||
| 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | -0.004709 |
|
||
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.006958 |
|
||
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004962 |
|
||
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | -0.006164 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | 0.006225 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | -0.007265 |
|
||
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.005318 |
|
||
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.008189 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.018843 |
|
||
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.007035 |
|
||
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.008815 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.014811 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.019567 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.006684 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.008402 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.007134 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.008153 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.006757 |
|
||
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.012246 |
|
||
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.010347 |
|
||
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.005867 |
|
||
| 1 2 2 2 | 42 5 1 1 | 157 220 | (-) 48994 | -0.004902 |
|
||
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.013650 |
|
||
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.011345 |
|
||
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.007174 |
|
||
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.005708 |
|
||
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004761 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.007530 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.019797 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.005388 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.009740 |
|
||
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005789 |
|
||
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.007551 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.009343 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.006728 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.015361 |
|
||
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006272 |
|
||
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.007784 |
|
||
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005626 |
|
||
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | -0.005408 |
|
||
| 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | 0.004540 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.013396 |
|
||
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | -0.005668 |
|
||
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | 0.005532 |
|
||
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004751 |
|
||
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.005101 |
|
||
| 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | -0.005113 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.005022 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.005988 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.006347 |
|
||
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.006166 |
|
||
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.007551 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.009343 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.006728 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.015361 |
|
||
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.007784 |
|
||
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.005318 |
|
||
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.008189 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.008746 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.007025 |
|
||
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.004882 |
|
||
| 4 3 3 3 | 9 9 1 2 | 210 293 | (-) 65326 | -0.004432 |
|
||
| 4 3 1 1 | 10 6 4 3 | 43 52 | (-) 76001 | 0.004419 |
|
||
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.007174 |
|
||
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006272 |
|
||
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | 0.004761 |
|
||
| 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | -0.004759 |
|
||
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.007421 |
|
||
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004881 |
|
||
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005789 |
|
||
| 3 4 2 2 | 6 5 2 1 | 84 120 | (-) 86038 | 0.004412 |
|
||
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.008523 |
|
||
| 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.005407 |
|
||
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.004794 |
|
||
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.006896 |
|
||
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005789 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.198786
|
||
|
||
|
||
Printed all double excitations greater than 0.004401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7463 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5880 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3027 % / 1.1093 %
|
||
|
||
||T1||/||T2|| : 8.3558
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.815254 |
|
||
| 1 2 | 3 2 | 161 | | 0.540727 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.025329 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.029073 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.035514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.198583
|
||
|
||
|
||
Printed all double excitations greater than 0.023766
|
||
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= 0.468417
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.307484 8.367055
|
||
2 0.401694 10.930643
|
||
3 0.468415 12.746222
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -460.016603407155628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3671 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6653 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2641 % / 1.0706 %
|
||
|
||
||T1||/||T2|| : 8.5978
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.872683 |
|
||
| 1 2 | 2 2 | 160 | | -0.270256 |
|
||
| 1 2 | 3 2 | 161 | | 0.230196 |
|
||
| 1 2 | 4 2 | 162 | | 0.299943 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.033201 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.025573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.198661
|
||
|
||
|
||
Printed all double excitations greater than 0.023106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9306 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7893 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2578 % / 0.9529 %
|
||
|
||
||T1||/||T2|| : 9.0332
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | -0.371960 |
|
||
| 1 2 | 2 2 | 160 | | -0.465035 |
|
||
| 1 2 | 3 2 | 161 | | 0.766483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.006110 |
|
||
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.006866 |
|
||
| 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004726 |
|
||
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004582 |
|
||
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.005850 |
|
||
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.005632 |
|
||
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | 0.007619 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005462 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.011985 |
|
||
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.006011 |
|
||
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006943 |
|
||
| 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | 0.005002 |
|
||
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.005331 |
|
||
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.006309 |
|
||
| 2 2 1 2 | 3 4 2 1 | 26 219 | (-) 48640 | 0.004419 |
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.010249 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.004480 |
|
||
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.012865 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.009857 |
|
||
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | -0.005306 |
|
||
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.009873 |
|
||
| 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | -0.004643 |
|
||
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.006877 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.006442 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.011506 |
|
||
| 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | 0.004975 |
|
||
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | -0.006974 |
|
||
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | 0.005776 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.016222 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.005327 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.012240 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.006537 |
|
||
| 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | 0.004970 |
|
||
| 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | 0.005997 |
|
||
| 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | -0.004759 |
|
||
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.008683 |
|
||
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.005677 |
|
||
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | 0.004854 |
|
||
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | -0.005358 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.018378 |
|
||
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.008635 |
|
||
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.008432 |
|
||
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005789 |
|
||
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005396 |
|
||
| 2 2 1 2 | 5 8 3 1 | 51 223 | (-) 49557 | -0.004578 |
|
||
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | -0.009526 |
|
||
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.005928 |
|
||
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.007523 |
|
||
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.005923 |
|
||
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.008746 |
|
||
| 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | -0.004709 |
|
||
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.006958 |
|
||
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004963 |
|
||
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | -0.006164 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | 0.006225 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | -0.007265 |
|
||
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.005318 |
|
||
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.008189 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.018843 |
|
||
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.007035 |
|
||
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.008815 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.014811 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.019567 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.006684 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.008402 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.007133 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.008153 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.006757 |
|
||
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.012246 |
|
||
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.010347 |
|
||
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.005867 |
|
||
| 1 2 2 2 | 42 5 1 1 | 157 220 | (-) 48994 | -0.004902 |
|
||
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.013650 |
|
||
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.011345 |
|
||
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.007174 |
|
||
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.005708 |
|
||
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004761 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.007530 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.019797 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.005388 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.009740 |
|
||
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005789 |
|
||
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.007551 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.009343 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.006728 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.015361 |
|
||
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006272 |
|
||
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.007784 |
|
||
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005626 |
|
||
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | -0.005407 |
|
||
| 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | 0.004540 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.013396 |
|
||
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | -0.005668 |
|
||
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | 0.005532 |
|
||
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004751 |
|
||
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.005101 |
|
||
| 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | -0.005113 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.005022 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.005988 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.006347 |
|
||
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.006166 |
|
||
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.007551 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.009343 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.006728 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.015361 |
|
||
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.007784 |
|
||
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.005318 |
|
||
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.008189 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.008746 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.007025 |
|
||
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.004882 |
|
||
| 4 3 3 3 | 9 9 1 2 | 210 293 | (-) 65326 | -0.004432 |
|
||
| 4 3 1 1 | 10 6 4 3 | 43 52 | (-) 76001 | 0.004419 |
|
||
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.007174 |
|
||
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006272 |
|
||
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | 0.004761 |
|
||
| 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | -0.004759 |
|
||
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.007421 |
|
||
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004881 |
|
||
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005789 |
|
||
| 3 4 2 2 | 6 5 2 1 | 84 120 | (-) 86038 | 0.004411 |
|
||
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.008523 |
|
||
| 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.005407 |
|
||
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.004794 |
|
||
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.006895 |
|
||
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005789 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.198786
|
||
|
||
|
||
Printed all double excitations greater than 0.004401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7462 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5880 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3027 % / 1.1093 %
|
||
|
||
||T1||/||T2|| : 8.3558
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.815250 |
|
||
| 1 2 | 3 2 | 161 | | 0.540734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.025329 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.029073 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.035514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.198583
|
||
|
||
|
||
Printed all double excitations greater than 0.023766
|
||
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= 0.401694
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.307556 8.369022
|
||
2 0.401754 10.932286
|
||
|
||
Converged root to diff. -0.000060 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -460.083264318109741
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6722 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2624 % / 1.0654 %
|
||
|
||
||T1||/||T2|| : 8.6205
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.872783 |
|
||
| 1 2 | 2 2 | 160 | | -0.270205 |
|
||
| 1 2 | 3 2 | 161 | | 0.230118 |
|
||
| 1 2 | 4 2 | 162 | | 0.299876 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.033039 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.025414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.198668
|
||
|
||
|
||
Printed all double excitations greater than 0.023046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7954 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2561 % / 0.9485 %
|
||
|
||
||T1||/||T2|| : 9.0562
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | -0.371907 |
|
||
| 1 2 | 2 2 | 160 | | -0.465088 |
|
||
| 1 2 | 3 2 | 161 | | 0.766515 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.006097 |
|
||
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.006848 |
|
||
| 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004720 |
|
||
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004582 |
|
||
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.005832 |
|
||
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.005620 |
|
||
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | 0.007611 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005453 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.011968 |
|
||
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.005999 |
|
||
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006940 |
|
||
| 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | 0.004988 |
|
||
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.005319 |
|
||
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.006298 |
|
||
| 2 2 1 2 | 3 4 2 1 | 26 219 | (-) 48640 | 0.004409 |
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.010167 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.004459 |
|
||
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.012796 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.009811 |
|
||
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | -0.005298 |
|
||
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.009852 |
|
||
| 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | -0.004631 |
|
||
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.006868 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.006403 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.011445 |
|
||
| 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | 0.004948 |
|
||
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | -0.006942 |
|
||
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | 0.005769 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.016132 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.005301 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.012180 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.006513 |
|
||
| 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | 0.004946 |
|
||
| 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | 0.005979 |
|
||
| 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | -0.004749 |
|
||
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.008668 |
|
||
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.005670 |
|
||
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | 0.004854 |
|
||
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | -0.005357 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.018317 |
|
||
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.008619 |
|
||
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.008425 |
|
||
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005786 |
|
||
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005394 |
|
||
| 2 2 1 2 | 5 8 3 1 | 51 223 | (-) 49557 | -0.004570 |
|
||
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | -0.009488 |
|
||
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.005907 |
|
||
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.007503 |
|
||
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.005907 |
|
||
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.008718 |
|
||
| 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | -0.004685 |
|
||
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.006943 |
|
||
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004955 |
|
||
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | -0.006154 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | 0.006212 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | -0.007253 |
|
||
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.005317 |
|
||
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.008186 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.018729 |
|
||
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.007002 |
|
||
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.008803 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.014689 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.019432 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.006643 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.008352 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.007118 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.008139 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.006722 |
|
||
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.012197 |
|
||
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.010316 |
|
||
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.005860 |
|
||
| 1 2 2 2 | 42 5 1 1 | 157 220 | (-) 48994 | -0.004899 |
|
||
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.013618 |
|
||
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.011331 |
|
||
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.007163 |
|
||
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.005706 |
|
||
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004757 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.007492 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.019712 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.005380 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.009728 |
|
||
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005786 |
|
||
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.007535 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.009332 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.006719 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.015340 |
|
||
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006267 |
|
||
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.007770 |
|
||
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005607 |
|
||
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | -0.005397 |
|
||
| 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | 0.004531 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.013345 |
|
||
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | -0.005645 |
|
||
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | 0.005528 |
|
||
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004744 |
|
||
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.005096 |
|
||
| 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | -0.005103 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.005014 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.005978 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.006334 |
|
||
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.006159 |
|
||
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.007535 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.009332 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.006719 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.015340 |
|
||
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.007770 |
|
||
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.005317 |
|
||
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.008186 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.008718 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.007004 |
|
||
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.004875 |
|
||
| 4 3 3 3 | 9 9 1 2 | 210 293 | (-) 65326 | -0.004426 |
|
||
| 4 3 1 1 | 10 6 4 3 | 43 52 | (-) 76001 | 0.004409 |
|
||
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.007163 |
|
||
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006267 |
|
||
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | 0.004757 |
|
||
| 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | -0.004749 |
|
||
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.007402 |
|
||
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004876 |
|
||
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005786 |
|
||
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.008500 |
|
||
| 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.005389 |
|
||
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.004788 |
|
||
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.006875 |
|
||
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005786 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.198792
|
||
|
||
|
||
Printed all double excitations greater than 0.004390
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.307556
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.307653 8.371664
|
||
|
||
Converged root to diff. -0.000097 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -460.177365466483025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3717 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6811 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2603 % / 1.0586 %
|
||
|
||
||T1||/||T2|| : 8.6497
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.872894 |
|
||
| 1 2 | 2 2 | 160 | | -0.270152 |
|
||
| 1 2 | 3 2 | 161 | | 0.230005 |
|
||
| 1 2 | 4 2 | 162 | | 0.299828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.032836 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.025214 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.198677
|
||
|
||
|
||
Printed all double excitations greater than 0.022969
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
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= 0.478490
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3262834839 8.8786252429
|
||
2 0.4264987904 11.6056224505
|
||
3 0.4758295119 12.9479796666
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.158734973346895
|
||
@@ 3 2 -460.058519666893972
|
||
@@ 3 3 -460.009188945394726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9542 %
|
||
|
||
Double Excitation Contribution : 5.0458 %
|
||
|
||
||T1||/||T2|| : 4.3380
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.904799 |
|
||
| 1 3 | 2 2 | 182 | | -0.196319 |
|
||
| 1 3 | 4 2 | 184 | | 0.247436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.071472 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.045423 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.055371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.194889
|
||
|
||
Printed all double excitations greater than 0.044926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2221 %
|
||
|
||
Double Excitation Contribution : 4.7779 %
|
||
|
||
||T1||/||T2|| : 4.4643
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | -0.273662 |
|
||
| 1 3 | 2 2 | 182 | | -0.530101 |
|
||
| 1 3 | 3 2 | 183 | | 0.743354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.065385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9554
|
||
|
||
Printed all single excitations greater than 0.195164
|
||
|
||
Printed all double excitations greater than 0.043717
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1197 %
|
||
|
||
Double Excitation Contribution : 4.8803 %
|
||
|
||
||T1||/||T2|| : 4.4148
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.781393 |
|
||
| 1 3 | 3 2 | 183 | | 0.568498 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.056107 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.068647 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.045370 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.059104 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
Printed all single excitations greater than 0.195059
|
||
|
||
Printed all double excitations greater than 0.044183
|
||
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= 0.475830
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.326285 8.878671
|
||
2 0.426501 11.605674
|
||
3 0.475831 12.948017
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -460.009187561982060
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8787 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9542 %
|
||
|
||
Double Excitation Contribution : 5.0458 %
|
||
|
||
||T1||/||T2|| : 4.3380
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.904802 |
|
||
| 1 3 | 2 2 | 182 | | -0.196312 |
|
||
| 1 3 | 4 2 | 184 | | 0.247435 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.071473 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.045423 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.055371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.194889
|
||
|
||
Printed all double excitations greater than 0.044926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2221 %
|
||
|
||
Double Excitation Contribution : 4.7779 %
|
||
|
||
||T1||/||T2|| : 4.4643
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | -0.273649 |
|
||
| 1 3 | 2 2 | 182 | | -0.530109 |
|
||
| 1 3 | 3 2 | 183 | | 0.743352 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.065384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9554
|
||
|
||
Printed all single excitations greater than 0.195164
|
||
|
||
Printed all double excitations greater than 0.043717
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1197 %
|
||
|
||
Double Excitation Contribution : 4.8803 %
|
||
|
||
||T1||/||T2|| : 4.4148
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.781387 |
|
||
| 1 3 | 3 2 | 183 | | 0.568508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.056106 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.068646 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.045370 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.059104 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
Printed all single excitations greater than 0.195059
|
||
|
||
Printed all double excitations greater than 0.044183
|
||
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= 0.426501
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.326351 8.880472
|
||
2 0.426562 11.607336
|
||
|
||
Converged root to diff. -0.000061 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -460.058456677656864
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8805 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9735 %
|
||
|
||
Double Excitation Contribution : 5.0265 %
|
||
|
||
||T1||/||T2|| : 4.3468
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.904950 |
|
||
| 1 3 | 2 2 | 182 | | -0.196248 |
|
||
| 1 3 | 4 2 | 184 | | 0.247387 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.071219 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.045236 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.055103 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.194909
|
||
|
||
Printed all double excitations greater than 0.044840
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6073 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2379 %
|
||
|
||
Double Excitation Contribution : 4.7621 %
|
||
|
||
||T1||/||T2|| : 4.4720
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | -0.273617 |
|
||
| 1 3 | 2 2 | 182 | | -0.530189 |
|
||
| 1 3 | 3 2 | 183 | | 0.743412 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.065211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9554
|
||
|
||
Printed all single excitations greater than 0.195180
|
||
|
||
Printed all double excitations greater than 0.043644
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.326351
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.326479 8.883948
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.326479
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.326479 8.883946
|
||
|
||
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 -460.158539432095893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0086 %
|
||
|
||
Double Excitation Contribution : 4.9914 %
|
||
|
||
||T1||/||T2|| : 4.3628
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.905193 |
|
||
| 1 3 | 2 2 | 182 | | -0.196172 |
|
||
| 1 3 | 4 2 | 184 | | 0.247350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.070761 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.044880 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.054610 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
Printed all single excitations greater than 0.194945
|
||
|
||
Printed all double excitations greater than 0.044683
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
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= 0.470544
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3074848898 8.3670894746
|
||
2 0.4016948751 10.9306735809
|
||
3 0.4684166649 12.7462658382
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.177533567507055
|
||
@@ 3 2 -460.083323582212472
|
||
@@ 3 3 -460.016601792413951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3671 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6653 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2641 % / 1.0706 %
|
||
|
||
||T1||/||T2|| : 8.5978
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.872677 |
|
||
| 1 3 | 2 2 | 182 | | -0.270265 |
|
||
| 1 3 | 3 2 | 183 | | 0.230207 |
|
||
| 1 3 | 4 2 | 184 | | 0.299945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.033200 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.025573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.198661
|
||
|
||
|
||
Printed all double excitations greater than 0.023106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9307 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7893 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2578 % / 0.9529 %
|
||
|
||
||T1||/||T2|| : 9.0332
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | -0.371976 |
|
||
| 1 3 | 2 2 | 182 | | -0.465026 |
|
||
| 1 3 | 3 2 | 183 | | 0.766482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.006110 |
|
||
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.006866 |
|
||
| 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004726 |
|
||
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.007551 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.009343 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.006728 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.015361 |
|
||
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.007784 |
|
||
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.005318 |
|
||
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.008189 |
|
||
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004582 |
|
||
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.005633 |
|
||
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.005850 |
|
||
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | 0.007619 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005461 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.011985 |
|
||
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.006011 |
|
||
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006943 |
|
||
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.007025 |
|
||
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.004882 |
|
||
| 1 1 3 1 | 31 3 1 5 | 168 175 | (-) 38970 | -0.004432 |
|
||
| 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | 0.005002 |
|
||
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.005331 |
|
||
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.006309 |
|
||
| 3 2 1 2 | 21 11 4 2 | 90 249 | (-) 55394 | -0.004419 |
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.018843 |
|
||
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.007035 |
|
||
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.008815 |
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.011506 |
|
||
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | -0.006974 |
|
||
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | 0.005776 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.013396 |
|
||
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | -0.005668 |
|
||
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | 0.005532 |
|
||
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.013650 |
|
||
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.011345 |
|
||
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.007174 |
|
||
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.005708 |
|
||
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004761 |
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.016222 |
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.005327 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.012241 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.006537 |
|
||
| 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | 0.004970 |
|
||
| 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | 0.005997 |
|
||
| 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | 0.004759 |
|
||
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.008683 |
|
||
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.005677 |
|
||
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | 0.004854 |
|
||
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | -0.005358 |
|
||
| 3 2 1 2 | 23 15 5 2 | 115 253 | (-) 56311 | -0.004578 |
|
||
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.007784 |
|
||
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004751 |
|
||
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.005101 |
|
||
| 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | -0.004709 |
|
||
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.006958 |
|
||
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004962 |
|
||
| 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | -0.005113 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.005022 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.005988 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.006347 |
|
||
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.006166 |
|
||
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | -0.007265 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.010250 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.004480 |
|
||
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.012865 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.009858 |
|
||
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | -0.005306 |
|
||
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.005923 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.019567 |
|
||
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.008402 |
|
||
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.008153 |
|
||
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.009873 |
|
||
| 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | -0.004643 |
|
||
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.006877 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.006757 |
|
||
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.012246 |
|
||
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.010347 |
|
||
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.005867 |
|
||
| 1 2 3 2 | 41 12 2 2 | 221 250 | (-) 55748 | -0.004902 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.019797 |
|
||
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.009740 |
|
||
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005789 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.018378 |
|
||
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.008635 |
|
||
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.008432 |
|
||
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005789 |
|
||
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005396 |
|
||
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | -0.009526 |
|
||
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.005928 |
|
||
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.007523 |
|
||
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.007551 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.009343 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.006728 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.015361 |
|
||
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006272 |
|
||
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | -0.005408 |
|
||
| 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | 0.004540 |
|
||
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | -0.006164 |
|
||
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.005318 |
|
||
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.008189 |
|
||
| 4 2 1 1 | 10 6 2 3 | 21 52 | (-) 75979 | 0.004419 |
|
||
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.007174 |
|
||
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006272 |
|
||
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | 0.004761 |
|
||
| 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | -0.004759 |
|
||
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005789 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.014811 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.006442 |
|
||
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.007530 |
|
||
| 4 1 1 2 | 8 32 3 2 | 30 190 | (-) 96274 | 0.004412 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.008746 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.008523 |
|
||
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005626 |
|
||
| 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.005407 |
|
||
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.004794 |
|
||
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.007421 |
|
||
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.008746 |
|
||
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.006896 |
|
||
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.006684 |
|
||
| 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | -0.004975 |
|
||
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | -0.006225 |
|
||
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.007134 |
|
||
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.005388 |
|
||
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004881 |
|
||
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005789 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.198786
|
||
|
||
|
||
Printed all double excitations greater than 0.004401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7463 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5880 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3027 % / 1.1093 %
|
||
|
||
||T1||/||T2|| : 8.3558
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.815254 |
|
||
| 1 3 | 3 2 | 183 | | 0.540727 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.029073 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.035514 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.025329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.198583
|
||
|
||
|
||
Printed all double excitations greater than 0.023766
|
||
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= 0.468417
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.307484 8.367055
|
||
2 0.401694 10.930643
|
||
3 0.468415 12.746222
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -460.016603407155344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3671 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6653 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2641 % / 1.0706 %
|
||
|
||
||T1||/||T2|| : 8.5978
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.872683 |
|
||
| 1 3 | 2 2 | 182 | | -0.270256 |
|
||
| 1 3 | 3 2 | 183 | | 0.230196 |
|
||
| 1 3 | 4 2 | 184 | | 0.299943 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.033201 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.025573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.198661
|
||
|
||
|
||
Printed all double excitations greater than 0.023106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9306 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7893 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2578 % / 0.9529 %
|
||
|
||
||T1||/||T2|| : 9.0332
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | -0.371960 |
|
||
| 1 3 | 2 2 | 182 | | -0.465035 |
|
||
| 1 3 | 3 2 | 183 | | 0.766483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.006110 |
|
||
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.006866 |
|
||
| 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004726 |
|
||
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.007551 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.009343 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.006728 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.015361 |
|
||
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.007784 |
|
||
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.005318 |
|
||
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.008189 |
|
||
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004582 |
|
||
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.005632 |
|
||
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.005850 |
|
||
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | 0.007619 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005462 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.011985 |
|
||
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.006011 |
|
||
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006943 |
|
||
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.007025 |
|
||
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.004882 |
|
||
| 1 1 3 1 | 31 3 1 5 | 168 175 | (-) 38970 | -0.004432 |
|
||
| 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | 0.005002 |
|
||
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.005331 |
|
||
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.006309 |
|
||
| 3 2 1 2 | 21 11 4 2 | 90 249 | (-) 55394 | -0.004419 |
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.018843 |
|
||
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.007035 |
|
||
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.008815 |
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.011506 |
|
||
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | -0.006974 |
|
||
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | 0.005776 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.013396 |
|
||
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | -0.005668 |
|
||
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | 0.005532 |
|
||
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.013650 |
|
||
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.011345 |
|
||
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.007174 |
|
||
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.005708 |
|
||
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004761 |
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.016222 |
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.005327 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.012240 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.006537 |
|
||
| 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | 0.004970 |
|
||
| 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | 0.005997 |
|
||
| 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | 0.004759 |
|
||
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.008683 |
|
||
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.005677 |
|
||
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | 0.004854 |
|
||
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | -0.005358 |
|
||
| 3 2 1 2 | 23 15 5 2 | 115 253 | (-) 56311 | -0.004578 |
|
||
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.007784 |
|
||
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004751 |
|
||
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.005101 |
|
||
| 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | -0.004709 |
|
||
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.006958 |
|
||
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004963 |
|
||
| 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | -0.005113 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.005022 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.005988 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.006347 |
|
||
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.006166 |
|
||
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | -0.007265 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.010249 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.004480 |
|
||
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.012865 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.009857 |
|
||
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | -0.005306 |
|
||
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.005923 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.019567 |
|
||
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.008402 |
|
||
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.008153 |
|
||
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.009873 |
|
||
| 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | -0.004643 |
|
||
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.006877 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.006757 |
|
||
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.012246 |
|
||
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.010347 |
|
||
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.005867 |
|
||
| 1 2 3 2 | 41 12 2 2 | 221 250 | (-) 55748 | -0.004902 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.019797 |
|
||
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.009740 |
|
||
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005789 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.018378 |
|
||
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.008635 |
|
||
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.008432 |
|
||
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005789 |
|
||
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005396 |
|
||
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | -0.009526 |
|
||
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.005928 |
|
||
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.007523 |
|
||
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.007551 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.009343 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.006728 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.015361 |
|
||
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006272 |
|
||
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | -0.005407 |
|
||
| 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | 0.004540 |
|
||
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | -0.006164 |
|
||
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.005318 |
|
||
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.008189 |
|
||
| 4 2 1 1 | 10 6 2 3 | 21 52 | (-) 75979 | 0.004419 |
|
||
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.007174 |
|
||
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006272 |
|
||
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | 0.004761 |
|
||
| 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | -0.004759 |
|
||
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005789 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.014811 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.006442 |
|
||
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.007530 |
|
||
| 4 1 1 2 | 8 32 3 2 | 30 190 | (-) 96274 | 0.004411 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.008746 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.008523 |
|
||
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005626 |
|
||
| 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.005407 |
|
||
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.004794 |
|
||
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.007421 |
|
||
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.008746 |
|
||
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.006895 |
|
||
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.006684 |
|
||
| 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | -0.004975 |
|
||
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | -0.006225 |
|
||
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.007133 |
|
||
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.005388 |
|
||
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004881 |
|
||
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005789 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.198786
|
||
|
||
|
||
Printed all double excitations greater than 0.004401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7462 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5880 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3027 % / 1.1093 %
|
||
|
||
||T1||/||T2|| : 8.3558
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.815250 |
|
||
| 1 3 | 3 2 | 183 | | 0.540734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.029073 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.035514 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.025329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.198583
|
||
|
||
|
||
Printed all double excitations greater than 0.023766
|
||
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= 0.401694
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.307556 8.369022
|
||
2 0.401754 10.932286
|
||
|
||
Converged root to diff. -0.000060 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -460.083264318109741
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6722 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2624 % / 1.0654 %
|
||
|
||
||T1||/||T2|| : 8.6205
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.872783 |
|
||
| 1 3 | 2 2 | 182 | | -0.270205 |
|
||
| 1 3 | 3 2 | 183 | | 0.230118 |
|
||
| 1 3 | 4 2 | 184 | | 0.299876 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.033039 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.025414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.198668
|
||
|
||
|
||
Printed all double excitations greater than 0.023046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7954 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2561 % / 0.9485 %
|
||
|
||
||T1||/||T2|| : 9.0562
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | -0.371907 |
|
||
| 1 3 | 2 2 | 182 | | -0.465088 |
|
||
| 1 3 | 3 2 | 183 | | 0.766515 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.006097 |
|
||
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.006848 |
|
||
| 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004720 |
|
||
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.007535 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.009332 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.006719 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.015340 |
|
||
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.007770 |
|
||
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.005317 |
|
||
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.008186 |
|
||
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004582 |
|
||
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.005620 |
|
||
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.005832 |
|
||
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | 0.007611 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005453 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.011968 |
|
||
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.005999 |
|
||
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006940 |
|
||
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.007004 |
|
||
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.004875 |
|
||
| 1 1 3 1 | 31 3 1 5 | 168 175 | (-) 38970 | -0.004426 |
|
||
| 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | 0.004988 |
|
||
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.005319 |
|
||
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.006298 |
|
||
| 3 2 1 2 | 21 11 4 2 | 90 249 | (-) 55394 | -0.004409 |
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.018729 |
|
||
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.007002 |
|
||
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.008803 |
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.011445 |
|
||
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | -0.006942 |
|
||
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | 0.005769 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.013345 |
|
||
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | -0.005645 |
|
||
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | 0.005528 |
|
||
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.013618 |
|
||
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.011331 |
|
||
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.007163 |
|
||
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.005706 |
|
||
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004757 |
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.016132 |
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.005301 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.012180 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.006513 |
|
||
| 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | 0.004946 |
|
||
| 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | 0.005979 |
|
||
| 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | 0.004749 |
|
||
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.008668 |
|
||
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.005670 |
|
||
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | 0.004854 |
|
||
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | -0.005357 |
|
||
| 3 2 1 2 | 23 15 5 2 | 115 253 | (-) 56311 | -0.004570 |
|
||
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.007770 |
|
||
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004744 |
|
||
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.005096 |
|
||
| 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | -0.004685 |
|
||
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.006943 |
|
||
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004955 |
|
||
| 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | -0.005103 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.005014 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.005978 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.006334 |
|
||
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.006159 |
|
||
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | -0.007253 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.010167 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.004459 |
|
||
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.012796 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.009811 |
|
||
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | -0.005298 |
|
||
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.005907 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.019432 |
|
||
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.008352 |
|
||
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.008139 |
|
||
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.009852 |
|
||
| 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | -0.004631 |
|
||
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.006868 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.006722 |
|
||
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.012197 |
|
||
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.010316 |
|
||
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.005860 |
|
||
| 1 2 3 2 | 41 12 2 2 | 221 250 | (-) 55748 | -0.004899 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.019712 |
|
||
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.009728 |
|
||
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005786 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.018317 |
|
||
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.008619 |
|
||
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.008425 |
|
||
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005786 |
|
||
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005394 |
|
||
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | -0.009488 |
|
||
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.005907 |
|
||
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.007503 |
|
||
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.007535 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.009332 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.006719 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.015340 |
|
||
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006267 |
|
||
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | -0.005397 |
|
||
| 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | 0.004531 |
|
||
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | -0.006154 |
|
||
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.005317 |
|
||
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.008186 |
|
||
| 4 2 1 1 | 10 6 2 3 | 21 52 | (-) 75979 | 0.004409 |
|
||
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.007163 |
|
||
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006267 |
|
||
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | 0.004757 |
|
||
| 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | -0.004749 |
|
||
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005786 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.014689 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.006403 |
|
||
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.007492 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.008718 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.008500 |
|
||
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005607 |
|
||
| 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.005389 |
|
||
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.004788 |
|
||
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.007402 |
|
||
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.008718 |
|
||
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.006875 |
|
||
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.006643 |
|
||
| 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | -0.004948 |
|
||
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | -0.006212 |
|
||
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.007118 |
|
||
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.005380 |
|
||
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004876 |
|
||
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005786 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.198792
|
||
|
||
|
||
Printed all double excitations greater than 0.004390
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.307556
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.307653 8.371664
|
||
|
||
Converged root to diff. -0.000097 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -460.177365466483025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3717 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6811 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2603 % / 1.0586 %
|
||
|
||
||T1||/||T2|| : 8.6497
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.872894 |
|
||
| 1 3 | 2 2 | 182 | | -0.270152 |
|
||
| 1 3 | 3 2 | 183 | | 0.230005 |
|
||
| 1 3 | 4 2 | 184 | | 0.299828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.032836 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.025214 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.198677
|
||
|
||
|
||
Printed all double excitations greater than 0.022969
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 95005
|
||
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= 0.551393
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5113175334 13.9136578535
|
||
2 0.5147058944 14.0058598469
|
||
3 0.5502451190 14.9729313415
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.973700923931403
|
||
@@ 4 2 -459.970312562916604
|
||
@@ 4 3 -459.934773338335560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2160 %
|
||
|
||
Double Excitation Contribution : 4.7840 %
|
||
|
||
||T1||/||T2|| : 4.4613
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.684027 |
|
||
| 3 2 | 1 2 | 79 | | 0.684027 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063767 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.055832 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.055832 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063767 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.195157
|
||
|
||
Printed all double excitations greater than 0.043745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3968 %
|
||
|
||
Double Excitation Contribution : 4.6032 %
|
||
|
||
||T1||/||T2|| : 4.5524
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.682772 |
|
||
| 3 2 | 1 2 | 79 | | -0.682772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053122 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053122 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053122 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.195343
|
||
|
||
Printed all double excitations greater than 0.042910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9729 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6267 %
|
||
|
||
Double Excitation Contribution : 4.3733 %
|
||
|
||
||T1||/||T2|| : 4.6761
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.680699 |
|
||
| 3 2 | 2 2 | 80 | | -0.680699 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.010209 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.011201 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.010209 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.011201 |
|
||
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.010919 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.013689 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.011377 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.013575 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.035171 |
|
||
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.011598 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.016946 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.035171 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016946 |
|
||
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.010925 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.015838 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.020303 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.015838 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.020303 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.035171 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.015838 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016946 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.020303 |
|
||
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.010919 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.013689 |
|
||
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.010925 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.011377 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.013575 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.035171 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.015838 |
|
||
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.011598 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.016946 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.020303 |
|
||
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | -0.011707 |
|
||
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | 0.011062 |
|
||
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.008682 |
|
||
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | -0.010557 |
|
||
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.016442 |
|
||
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | -0.011707 |
|
||
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | 0.011707 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | 0.011062 |
|
||
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | -0.011062 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.008682 |
|
||
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.008682 |
|
||
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | -0.010557 |
|
||
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | 0.010557 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | -0.011707 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | 0.011062 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.008682 |
|
||
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | -0.010557 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | 0.016442 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | 0.016442 |
|
||
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.016442 |
|
||
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.012773 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.010548 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.012346 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.013423 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.011788 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.010080 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.009955 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.012773 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.013945 |
|
||
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | -0.008387 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.013492 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.015726 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.017867 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.010385 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.018137 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.012962 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.022490 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.012655 |
|
||
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.011788 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.037677 |
|
||
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.010404 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.014269 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.016018 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.018137 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.012589 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.009279 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.009100 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.022490 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.012655 |
|
||
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.011788 |
|
||
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.012773 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | 0.008796 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.014933 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.013404 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.017298 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.022490 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.012655 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.020891 |
|
||
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.010404 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.011877 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.018137 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.009102 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.018137 |
|
||
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | -0.008796 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.010548 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.012346 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.013423 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.011788 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.010080 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.009955 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.012773 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.014269 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.016018 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.018137 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.012589 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.013945 |
|
||
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | 0.008387 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.013492 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.015726 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.009102 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.018137 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.018137 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.012962 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.020891 |
|
||
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.010404 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.009279 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.009100 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.014933 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.013404 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.017298 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.022490 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.012655 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.011877 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.018137 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.037677 |
|
||
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.010404 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.017867 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.010385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.195578
|
||
|
||
Printed all double excitations greater than 0.008365
|
||
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= 0.550245
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.511318 13.913681
|
||
2 0.514707 14.005878
|
||
3 0.550246 14.972955
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.934772468657627
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2160 %
|
||
|
||
Double Excitation Contribution : 4.7840 %
|
||
|
||
||T1||/||T2|| : 4.4613
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.684027 |
|
||
| 3 2 | 1 2 | 79 | | 0.684027 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063767 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.055832 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.055832 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063767 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.195157
|
||
|
||
Printed all double excitations greater than 0.043745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3968 %
|
||
|
||
Double Excitation Contribution : 4.6032 %
|
||
|
||
||T1||/||T2|| : 4.5524
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.682772 |
|
||
| 3 2 | 1 2 | 79 | | -0.682772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053122 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053122 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053122 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.195343
|
||
|
||
Printed all double excitations greater than 0.042910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6267 %
|
||
|
||
Double Excitation Contribution : 4.3733 %
|
||
|
||
||T1||/||T2|| : 4.6761
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.680700 |
|
||
| 3 2 | 2 2 | 80 | | -0.680700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.010209 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.011201 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.010209 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.011201 |
|
||
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.010919 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.013689 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.011377 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.013575 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.035171 |
|
||
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.011598 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.016946 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.035171 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016946 |
|
||
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.010925 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.015838 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.020303 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.015838 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.020303 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.035171 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.015838 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016946 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.020303 |
|
||
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.010919 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.013689 |
|
||
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.010925 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.011377 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.013575 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.035171 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.015838 |
|
||
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.011598 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.016946 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.020303 |
|
||
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | -0.011707 |
|
||
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | 0.011062 |
|
||
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.008682 |
|
||
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | -0.010557 |
|
||
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.016442 |
|
||
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | -0.011707 |
|
||
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | 0.011707 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | 0.011062 |
|
||
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | -0.011062 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.008682 |
|
||
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.008682 |
|
||
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | -0.010557 |
|
||
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | 0.010557 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | -0.011707 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | 0.011062 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.008682 |
|
||
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | -0.010557 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | 0.016442 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | 0.016442 |
|
||
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.016442 |
|
||
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.012773 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.010548 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.012346 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.013423 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.011788 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.010080 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.009955 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.012773 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.013945 |
|
||
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | -0.008387 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.013492 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.015727 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.017867 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.010385 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.018137 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.012962 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.022490 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.012655 |
|
||
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.011788 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.037677 |
|
||
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.010404 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.014269 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.016018 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.018137 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.012589 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.009279 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.009100 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.022490 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.012655 |
|
||
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.011788 |
|
||
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.012773 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | 0.008796 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.014933 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.013404 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.017298 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.022490 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.012655 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.020891 |
|
||
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.010404 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.011877 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.018137 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.009102 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.018137 |
|
||
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | -0.008796 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.010548 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.012346 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.013423 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.011788 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.010080 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.009955 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.012773 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.014269 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.016018 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.018137 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.012589 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.013945 |
|
||
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | 0.008387 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.013492 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.015727 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.009102 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.018137 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.018137 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.012962 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.020891 |
|
||
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.010404 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.009279 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.009100 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.014933 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.013404 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.017298 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.022490 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.012655 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.011877 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.018137 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.037677 |
|
||
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.010404 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.017867 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.010385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.195578
|
||
|
||
Printed all double excitations greater than 0.008365
|
||
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= 0.514707
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.511362 13.914880
|
||
2 0.514744 14.006890
|
||
|
||
Converged root to diff. -0.000037 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.970274702185577
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2283 %
|
||
|
||
Double Excitation Contribution : 4.7717 %
|
||
|
||
||T1||/||T2|| : 4.4673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.684071 |
|
||
| 3 2 | 1 2 | 79 | | 0.684071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063666 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.055708 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.055708 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.195170
|
||
|
||
Printed all double excitations greater than 0.043688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0069 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4086 %
|
||
|
||
Double Excitation Contribution : 4.5914 %
|
||
|
||
||T1||/||T2|| : 4.5585
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.682815 |
|
||
| 3 2 | 1 2 | 79 | | -0.682815 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053003 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053003 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053003 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053003 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.195355
|
||
|
||
Printed all double excitations greater than 0.042855
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.511362
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.511365 13.914948
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.973653499267868
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2283 %
|
||
|
||
Double Excitation Contribution : 4.7717 %
|
||
|
||
||T1||/||T2|| : 4.4673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.684071 |
|
||
| 3 2 | 1 2 | 79 | | 0.684071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063666 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.055708 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.055708 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.195170
|
||
|
||
Printed all double excitations greater than 0.043688
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 189863
|
||
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= 0.528222
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5000167194 13.6061470625
|
||
2 0.5156489618 14.0315220180
|
||
3 0.5277896558 14.3618871056
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.985001737907396
|
||
@@ 4 2 -459.969369495450565
|
||
@@ 4 3 -459.957228801505210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6061 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7946 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2318 % / 0.9736 %
|
||
|
||
||T1||/||T2|| : 9.0532
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.689693 |
|
||
| 3 2 | 1 2 | 79 | | 0.689693 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025452 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.198791
|
||
|
||
|
||
Printed all double excitations greater than 0.021958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0315 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5677 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2501 % / 1.1822 %
|
||
|
||
||T1||/||T2|| : 8.2957
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.694206 |
|
||
| 3 2 | 1 2 | 79 | | -0.694206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.031045 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.031045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.198563
|
||
|
||
|
||
Printed all double excitations greater than 0.023936
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3619 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9747 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1791 % / 0.8462 %
|
||
|
||
||T1||/||T2|| : 9.8250
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.684387 |
|
||
| 3 2 | 2 2 | 80 | | 0.684387 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005532 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005672 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005532 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005672 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004787 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004757 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.009063 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005874 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005351 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.017646 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.008604 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.005000 |
|
||
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.006254 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.007456 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.009647 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005351 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.017646 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.007456 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.008604 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.009647 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004787 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004757 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.009063 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.005000 |
|
||
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.006254 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005874 |
|
||
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005612 |
|
||
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005133 |
|
||
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | 0.006991 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.006036 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.004285 |
|
||
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.006054 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | 0.006991 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.006077 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.006036 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.004285 |
|
||
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.006054 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | -0.008576 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | 0.004182 |
|
||
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005133 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | 0.007093 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | -0.008576 |
|
||
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.004823 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.004182 |
|
||
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005612 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.006026 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.004880 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.007773 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.006046 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007077 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.006440 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.006105 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.004998 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.005090 |
|
||
| 4 1 1 1 | 9 38 3 4 | 31 167 | (+) 74162 | 0.004173 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006453 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.006903 |
|
||
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.004188 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004641 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.006540 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.004209 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.007740 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006334 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005228 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004478 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.004432 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.018249 |
|
||
| 3 1 2 1 | 13 38 2 4 | 91 167 | (-) 74222 | 0.004093 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.004978 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007296 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006123 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004378 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.004392 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004921 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004729 |
|
||
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | -0.004119 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.004072 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.006615 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.007561 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.006830 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.008677 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006747 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.011695 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.006344 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.010557 |
|
||
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004633 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004625 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005990 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009254 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004518 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.004072 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.004432 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.006026 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.004880 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.007773 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.006046 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007077 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.006440 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.006105 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.004998 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.005090 |
|
||
| 4 3 1 3 | 8 2 4 1 | 41 263 | (+) 88284 | 0.004173 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006453 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.004978 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007296 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006123 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004378 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.006903 |
|
||
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.004188 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004641 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.006540 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.004209 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.007740 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004518 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004478 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.006615 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.010557 |
|
||
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004633 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.004392 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004921 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004729 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.007561 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.006830 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.008677 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006747 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.011695 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.006344 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005990 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009254 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.018249 |
|
||
| 2 3 3 3 | 23 2 2 1 | 147 263 | (-) 88390 | 0.004093 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004625 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006334 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005228 |
|
||
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | -0.004119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
|
||
Printed all single excitations greater than 0.198972
|
||
|
||
|
||
Printed all double excitations greater than 0.004050
|
||
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= 0.527790
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.500017 13.606142
|
||
2 0.515649 14.031517
|
||
3 0.527790 14.361887
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.957228805845489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6061 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7946 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2318 % / 0.9736 %
|
||
|
||
||T1||/||T2|| : 9.0532
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.689693 |
|
||
| 3 2 | 1 2 | 79 | | 0.689693 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025452 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.198791
|
||
|
||
|
||
Printed all double excitations greater than 0.021958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0315 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5677 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2501 % / 1.1822 %
|
||
|
||
||T1||/||T2|| : 8.2957
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.694206 |
|
||
| 3 2 | 1 2 | 79 | | -0.694206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.031045 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.031045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.198563
|
||
|
||
|
||
Printed all double excitations greater than 0.023936
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3619 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9747 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1791 % / 0.8462 %
|
||
|
||
||T1||/||T2|| : 9.8250
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.684388 |
|
||
| 3 2 | 2 2 | 80 | | 0.684388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005532 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005672 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005532 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005672 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004788 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004757 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.009063 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005874 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005351 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.017646 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.008604 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.005000 |
|
||
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.006254 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.007456 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.009647 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005351 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.017646 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.007456 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.008604 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.009647 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004788 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004757 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.009063 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.005000 |
|
||
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.006254 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005874 |
|
||
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005612 |
|
||
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005133 |
|
||
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | 0.006991 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.006036 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.004285 |
|
||
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.006053 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | 0.006991 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.006077 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.006036 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.004285 |
|
||
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.006053 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | -0.008576 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | 0.004182 |
|
||
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005133 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | 0.007093 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | -0.008576 |
|
||
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.004823 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.004182 |
|
||
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005612 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.006026 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.004880 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.007773 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.006046 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007077 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.006440 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.006105 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.004998 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.005090 |
|
||
| 4 1 1 1 | 9 38 3 4 | 31 167 | (+) 74162 | 0.004173 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006453 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.006903 |
|
||
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.004188 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004641 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.006540 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.004209 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.007740 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006334 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005228 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004478 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.004432 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.018249 |
|
||
| 3 1 2 1 | 13 38 2 4 | 91 167 | (-) 74222 | 0.004093 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.004978 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007296 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006123 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004378 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.004392 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004921 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004729 |
|
||
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | -0.004119 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.004071 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.006615 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.007561 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.006830 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.008677 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006747 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.011695 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.006344 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.010557 |
|
||
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004633 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004625 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005990 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009254 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004518 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.004071 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.004432 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.006026 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.004880 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.007773 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.006046 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007077 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.006440 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.006105 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.004998 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.005090 |
|
||
| 4 3 1 3 | 8 2 4 1 | 41 263 | (+) 88284 | 0.004173 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006453 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.004978 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007296 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006123 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004378 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.006903 |
|
||
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.004188 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004641 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.006540 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.004209 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.007740 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004518 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004478 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.006615 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.010557 |
|
||
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004633 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.004392 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004921 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004729 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.007561 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.006830 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.008677 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006747 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.011695 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.006344 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005990 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009254 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.018249 |
|
||
| 2 3 3 3 | 23 2 2 1 | 147 263 | (-) 88390 | 0.004093 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004625 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006334 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005228 |
|
||
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | -0.004119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
|
||
Printed all single excitations greater than 0.198972
|
||
|
||
|
||
Printed all double excitations greater than 0.004050
|
||
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= 0.515649
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.500012 13.606012
|
||
2 0.515662 14.031886
|
||
|
||
Converged root to diff. -0.000014 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.969356135176440
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6060 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7946 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2318 % / 0.9736 %
|
||
|
||
||T1||/||T2|| : 9.0532
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.689693 |
|
||
| 3 2 | 1 2 | 79 | | 0.689693 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025452 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.198791
|
||
|
||
|
||
Printed all double excitations greater than 0.021958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0319 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5689 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2499 % / 1.1812 %
|
||
|
||
||T1||/||T2|| : 8.2993
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.694211 |
|
||
| 3 2 | 1 2 | 79 | | -0.694211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.031030 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.031030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.198564
|
||
|
||
|
||
Printed all double excitations greater than 0.023926
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.500012
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.500044 13.606876
|
||
|
||
Converged root to diff. -0.000032 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.984974934494062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6069 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7969 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2313 % / 0.9718 %
|
||
|
||
||T1||/||T2|| : 9.0618
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.689703 |
|
||
| 3 2 | 1 2 | 79 | | 0.689703 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025412 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025412 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.198793
|
||
|
||
|
||
Printed all double excitations greater than 0.021937
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -460.1034257085
|
||
Total MP2 energy: -460.4590069783
|
||
Total CC2 energy: -460.4601935482
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.4953016 | 13.47784 | 108706.145 | 96.73 |
|
||
| ^1A1 | 2 | 0.5165910 | 14.05716 | 113378.624 | 97.51 |
|
||
| ^1A1 | 3 | 0.5609517 | 15.26427 | 123114.666 | 97.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4372920 | 11.89932 | 95974.490 | 99.23 |
|
||
| ^3A1 | 2 | 0.4836262 | 13.16014 | 106143.688 | 99.36 |
|
||
| ^3A1 | 3 | 0.5039038 | 13.71192 | 110594.099 | 99.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3307719 | 9.00076 | 72596.041 | 96.77 |
|
||
| ^1B1 | 2 | 0.4317867 | 11.74951 | 94766.228 | 96.97 |
|
||
| ^1B1 | 3 | 0.4805957 | 13.07767 | 105478.568 | 96.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3109295 | 8.46082 | 68241.127 | 99.10 |
|
||
| ^3B1 | 2 | 0.4052751 | 11.02810 | 88947.605 | 99.18 |
|
||
| ^3B1 | 3 | 0.4722992 | 12.85191 | 103657.686 | 99.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3307719 | 9.00076 | 72596.041 | 96.77 |
|
||
| ^1B2 | 2 | 0.4317867 | 11.74951 | 94766.228 | 96.97 |
|
||
| ^1B2 | 3 | 0.4805957 | 13.07767 | 105478.568 | 96.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3109295 | 8.46082 | 68241.127 | 99.10 |
|
||
| ^3B2 | 2 | 0.4052751 | 11.02810 | 88947.605 | 99.18 |
|
||
| ^3B2 | 3 | 0.4722992 | 12.85191 | 103657.686 | 99.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5165910 | 14.05716 | 113378.617 | 97.00 |
|
||
| ^1A2 | 2 | 0.5200060 | 14.15008 | 114128.120 | 97.16 |
|
||
| ^1A2 | 3 | 0.5572461 | 15.16344 | 122301.388 | 97.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5039035 | 13.71191 | 110594.044 | 99.19 |
|
||
| ^3A2 | 2 | 0.5211615 | 14.18152 | 114381.720 | 99.07 |
|
||
| ^3A2 | 3 | 0.5323514 | 14.48602 | 116837.621 | 99.35 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.9648919011
|
||
2 ^1A1 -459.9436025216
|
||
3 ^1A1 -459.8992418522
|
||
1 ^3A1 -460.0229015923
|
||
2 ^3A1 -459.9765673161
|
||
3 ^3A1 -459.9562897505
|
||
1 ^1B1 -460.1294216430
|
||
2 ^1B1 -460.0284068385
|
||
3 ^1B1 -459.9795978252
|
||
1 ^3B1 -460.1492640904
|
||
2 ^3B1 -460.0549184381
|
||
3 ^3B1 -459.9878943767
|
||
1 ^1B2 -460.1294216430
|
||
2 ^1B2 -460.0284068385
|
||
3 ^1B2 -459.9795978252
|
||
1 ^3B2 -460.1492640904
|
||
2 ^3B2 -460.0549184381
|
||
3 ^3B2 -459.9878943767
|
||
1 ^1A2 -459.9436025529
|
||
2 ^1A2 -459.9401875689
|
||
3 ^1A2 -459.9029474157
|
||
1 ^3A2 -459.9562900006
|
||
2 ^3A2 -459.9390320782
|
||
3 ^3A2 -459.9278421718
|
||
|
||
|
||
Total SCF energy: -460.1034257085
|
||
Total RSTAR energy: -460.4601935482
|
||
Total CCSD energy: -460.4739016147
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.4919954 | 13.38787 | 107980.498 | 95.59 |
|
||
| ^1A1 | 2 | 0.5135340 | 13.97397 | 112707.680 | 96.66 |
|
||
| ^1A1 | 3 | 0.5560948 | 15.13211 | 122048.703 | 96.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4335678 | 11.79798 | 95157.135 | 98.99 |
|
||
| ^3A1 | 2 | 0.4820751 | 13.11793 | 105803.244 | 99.22 |
|
||
| ^3A1 | 3 | 0.5016836 | 13.65151 | 110106.821 | 99.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3290515 | 8.95395 | 72218.454 | 95.87 |
|
||
| ^1B1 | 2 | 0.4286271 | 11.66354 | 94072.768 | 96.00 |
|
||
| ^1B1 | 3 | 0.4784904 | 13.02039 | 105016.513 | 96.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3092596 | 8.41538 | 67874.636 | 98.92 |
|
||
| ^3B1 | 2 | 0.4029883 | 10.96587 | 88445.707 | 99.01 |
|
||
| ^3B1 | 3 | 0.4705441 | 12.80416 | 103272.488 | 98.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3290515 | 8.95395 | 72218.454 | 95.87 |
|
||
| ^1B2 | 2 | 0.4286271 | 11.66354 | 94072.768 | 96.00 |
|
||
| ^1B2 | 3 | 0.4784904 | 13.02039 | 105016.513 | 96.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3092596 | 8.41538 | 67874.636 | 98.92 |
|
||
| ^3B2 | 2 | 0.4029883 | 10.96587 | 88445.707 | 99.01 |
|
||
| ^3B2 | 3 | 0.4705441 | 12.80416 | 103272.488 | 98.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5135338 | 13.97397 | 112707.646 | 96.03 |
|
||
| ^1A2 | 2 | 0.5168857 | 14.06518 | 113443.308 | 96.23 |
|
||
| ^1A2 | 3 | 0.5513929 | 15.00416 | 121016.746 | 96.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5016827 | 13.65148 | 110106.622 | 99.01 |
|
||
| ^3A2 | 2 | 0.5174563 | 14.08070 | 113568.528 | 98.83 |
|
||
| ^3A2 | 3 | 0.5282218 | 14.37365 | 115931.285 | 99.12 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.9819062587
|
||
2 ^1A1 -459.9603676331
|
||
3 ^1A1 -459.9178068010
|
||
1 ^3A1 -460.0403338034
|
||
2 ^3A1 -459.9918265608
|
||
3 ^3A1 -459.9722180195
|
||
1 ^1B1 -460.1448501259
|
||
2 ^1B1 -460.0452745429
|
||
3 ^1B1 -459.9954111695
|
||
1 ^3B1 -460.1646420149
|
||
2 ^3B1 -460.0709133173
|
||
3 ^3B1 -460.0033575322
|
||
1 ^1B2 -460.1448501259
|
||
2 ^1B2 -460.0452745429
|
||
3 ^1B2 -459.9954111695
|
||
1 ^3B2 -460.1646420149
|
||
2 ^3B2 -460.0709133173
|
||
3 ^3B2 -460.0033575322
|
||
1 ^1A2 -459.9603677902
|
||
2 ^1A2 -459.9570158682
|
||
3 ^1A2 -459.9225087446
|
||
1 ^3A2 -459.9722189275
|
||
2 ^3A2 -459.9564453202
|
||
3 ^3A2 -459.9456798082
|
||
|
||
|
||
Total SCF energy: -460.1034257085
|
||
Total RSTAR energy: -460.4739016147
|
||
Total CC3 energy: -460.4850184573
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.4894849 | 13.31956 | 107429.507 | 94.52 |
|
||
| ^1A1 | 2 | 0.5113669 | 13.91500 | 112232.063 | 96.01 |
|
||
| ^1A1 | 3 | 0.5549691 | 15.10148 | 121801.629 | 95.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4327194 | 11.77489 | 94970.933 | 98.77 |
|
||
| ^3A1 | 2 | 0.4812096 | 13.09438 | 105613.294 | 99.07 |
|
||
| ^3A1 | 3 | 0.5000405 | 13.60679 | 109746.206 | 98.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3264790 | 8.88395 | 71653.863 | 95.01 |
|
||
| ^1B1 | 2 | 0.4265618 | 11.60734 | 93619.488 | 95.24 |
|
||
| ^1B1 | 3 | 0.4758309 | 12.94802 | 104432.809 | 95.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3076530 | 8.37166 | 67522.026 | 98.68 |
|
||
| ^3B1 | 2 | 0.4017541 | 10.93229 | 88174.841 | 98.80 |
|
||
| ^3B1 | 3 | 0.4684151 | 12.74622 | 102805.220 | 98.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3264790 | 8.88395 | 71653.863 | 95.01 |
|
||
| ^1B2 | 2 | 0.4265618 | 11.60734 | 93619.488 | 95.24 |
|
||
| ^1B2 | 3 | 0.4758309 | 12.94802 | 104432.809 | 95.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3076530 | 8.37166 | 67522.026 | 98.68 |
|
||
| ^3B2 | 2 | 0.4017541 | 10.93229 | 88174.841 | 98.80 |
|
||
| ^3B2 | 3 | 0.4684151 | 12.74622 | 102805.220 | 98.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5113650 | 13.91495 | 112231.635 | 95.23 |
|
||
| ^1A2 | 2 | 0.5147438 | 14.00689 | 112973.195 | 95.41 |
|
||
| ^1A2 | 3 | 0.5502460 | 14.97296 | 120765.034 | 95.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5000435 | 13.60688 | 109746.867 | 98.80 |
|
||
| ^3A2 | 2 | 0.5156623 | 14.03189 | 113174.797 | 98.57 |
|
||
| ^3A2 | 3 | 0.5277897 | 14.36189 | 115836.438 | 98.97 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.9955336022
|
||
2 ^1A1 -459.9736515481
|
||
3 ^1A1 -459.9300493977
|
||
1 ^3A1 -460.0522990440
|
||
2 ^3A1 -460.0038088769
|
||
3 ^3A1 -459.9849779441
|
||
1 ^1B1 -460.1585394321
|
||
2 ^1B1 -460.0584566777
|
||
3 ^1B1 -460.0091875620
|
||
1 ^3B1 -460.1773654665
|
||
2 ^3B1 -460.0832643181
|
||
3 ^3B1 -460.0166034072
|
||
1 ^1B2 -460.1585394321
|
||
2 ^1B2 -460.0584566777
|
||
3 ^1B2 -460.0091875620
|
||
1 ^3B2 -460.1773654665
|
||
2 ^3B2 -460.0832643181
|
||
3 ^3B2 -460.0166034072
|
||
1 ^1A2 -459.9736534993
|
||
2 ^1A2 -459.9702747022
|
||
3 ^1A2 -459.9347724687
|
||
1 ^3A2 -459.9849749345
|
||
2 ^3A2 -459.9693561352
|
||
3 ^3A2 -459.9572288058
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 41387.461 10819.112
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 22:14:55 2020
|
||
Host name : nazare070.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 11 hours 29 minutes 51 seconds
|
||
Total wall time used in DALTON: 3 hours 0 minutes 20 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 22:14:55 2020
|
||
Host name : nazare070.cluster
|