9783 lines
461 KiB
Plaintext
9783 lines
461 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Thu Jan 16 08:12:56 2020
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Host name : nazare094.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/DZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icc
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C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
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C++ compiler version | icpc (ICC) 18.0.3 20180410
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Static linking | ON
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3
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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-pVDZ
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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 1.000
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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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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-pVDZ"
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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-pVDZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: C(oo,v)
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Symmetry Independent Centres
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----------------------------
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17 : 0.00000000 0.00000000 0.02801329 Isotope 1
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1 : 0.00000000 0.00000000 -0.97198671 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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| 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
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Natural abundance: 75.759 %
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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-pVDZ" from the basis set library.
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label atoms charge prim cont basis
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----------------------------------------------------------------------
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H 1 1.0000 7 5 [4s1p|2s1p]
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Cl 1 17.0000 42 19 [12s8p1d|4s3p1d]
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----------------------------------------------------------------------
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total: 2 18.0000 49 24
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----------------------------------------------------------------------
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Cartesian basis used.
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||
(Note that d, f, ... atomic GTOs are not all normalized.)
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||
|
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Threshold for neglecting AO integrals: 1.00D-12
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||
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Cartesian Coordinates (a.u.)
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----------------------------
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||
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Total number of coordinates: 6
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H : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.9719867132
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Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0280132868
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||
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Symmetry Coordinates
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||
--------------------
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||
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Number of coordinates in each symmetry: 2 2 2 0
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||
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Symmetry A1 ( 1)
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||
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1 H z 3
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2 Cl z 6
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Symmetry B1 ( 2)
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||
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3 H x 1
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4 Cl x 4
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||
|
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Symmetry B2 ( 3)
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||
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||
5 H y 2
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||
6 Cl y 5
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||
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|
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Interatomic separations (in Angstrom):
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||
--------------------------------------
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||
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||
H Cl
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------ ------
|
||
H : 0.000000
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||
Cl : 0.529177 0.000000
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||
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||
|
||
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
|
||
between atoms 2 and 1, "Cl " and "H ".
|
||
|
||
Min HX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 1 0
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: Cl H 0.529177
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 0.274314 0.000000 1.000000 0.000000
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||
IC 0.274314 1.000000 0.000000 0.000000
|
||
|
||
|
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Rotational constants
|
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--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 1842338.70 MHz ( 61.453804 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 17.000000000000 Hartree
|
||
|
||
|
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Symmetry Orbitals
|
||
-----------------
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||
|
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Number of orbitals in each symmetry: 13 5 5 1
|
||
|
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|
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Symmetry A1 ( 1)
|
||
|
||
1 H s 1
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||
2 H s 2
|
||
3 H pz 5
|
||
4 Cl s 6
|
||
5 Cl s 7
|
||
6 Cl s 8
|
||
7 Cl s 9
|
||
8 Cl pz 12
|
||
9 Cl pz 15
|
||
10 Cl pz 18
|
||
11 Cl dxx 19
|
||
12 Cl dyy 22
|
||
13 Cl dzz 24
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
14 H px 3
|
||
15 Cl px 10
|
||
16 Cl px 13
|
||
17 Cl px 16
|
||
18 Cl dxz 21
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
19 H py 4
|
||
20 Cl py 11
|
||
21 Cl py 14
|
||
22 Cl py 17
|
||
23 Cl dyz 23
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
24 Cl dxy 20
|
||
|
||
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 -0.49576084 -1.26009828 -4.20323542
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 10804 ( 23.9% )
|
||
HERMIT - Megabytes written: 0.131
|
||
|
||
Total CPU time used in HERMIT: 0.06 seconds
|
||
Total wall time used in HERMIT: 0.04 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
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
|
||
-104.886218 -10.749217 -8.079595 -2.675813 -0.598615
|
||
-0.234329 -0.222224 -0.024543 -0.005593
|
||
|
||
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) : Thu Jan 16 08:12:56 2020
|
||
Host name : nazare094.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 24 | 13 5 5 1
|
||
@ Number of basis functions 24 | 13 5 5 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 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 )
|
||
@ 1 -457.607739078 2.77D+00 -4.58D+02 5 2 2 0
|
||
Virial theorem: -V/T = 1.994587
|
||
@ MULPOP H 0.24; Cl -0.24;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -458.001147244 4.65D-01 -3.93D-01 5 2 2 0
|
||
Virial theorem: -V/T = 1.985649
|
||
@ MULPOP H -1.08; Cl 1.08;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -458.018008360 1.19D-01 -1.69D-02 5 2 2 0
|
||
Virial theorem: -V/T = 1.987032
|
||
@ MULPOP H -1.11; Cl 1.11;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -458.019575639 2.10D-02 -1.57D-03 5 2 2 0
|
||
Virial theorem: -V/T = 1.986854
|
||
@ MULPOP H -1.12; Cl 1.12;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -458.019638836 3.07D-03 -6.32D-05 5 2 2 0
|
||
Virial theorem: -V/T = 1.986831
|
||
@ MULPOP H -1.12; Cl 1.12;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -458.019640141 4.41D-04 -1.31D-06 5 2 2 0
|
||
Virial theorem: -V/T = 1.986838
|
||
@ MULPOP H -1.12; Cl 1.12;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -458.019640163 9.87D-05 -2.11D-08 5 2 2 0
|
||
Virial theorem: -V/T = 1.986836
|
||
@ MULPOP H -1.12; Cl 1.12;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -458.019640164 1.46D-05 -1.09D-09 5 2 2 0
|
||
Virial theorem: -V/T = 1.986836
|
||
@ MULPOP H -1.12; Cl 1.12;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -458.019640164 4.19D-07 -2.73D-11 5 2 2 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -458.019640163687 4.19D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Number of electrons : 18
|
||
Orbital occupations : 5 2 2 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -104.86435084 -10.69601847 -8.20690155 -1.32693782 -0.70050989
|
||
0.21395753 0.49761221 0.79241383 0.95760217 1.19708970
|
||
2.25782450 3.44434113 5.84793011
|
||
|
||
2 B1 -8.11393577 -0.50449111 0.70862006 0.90602546 2.29506161
|
||
|
||
|
||
3 B2 -8.11393577 -0.50449111 0.70862006 0.90602546 2.29506161
|
||
|
||
|
||
4 A2 0.95760217
|
||
|
||
E(LUMO) : 0.21395753 au (symmetry 1)
|
||
- E(HOMO) : -0.50449111 au (symmetry 3)
|
||
------------------------------------------
|
||
gap : 0.71844864 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.025 0.006
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -458.019640163687
|
||
@ Nuclear repulsion: 17.000000000000
|
||
@ Electronic energy: -475.019640163687
|
||
|
||
@ Final gradient norm: 0.000000419287
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:12:56 2020
|
||
Host name : nazare094.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 16Jan20 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 -0.0005 -0.1172 -0.2224 1.4278 1.1681 0.2988 1.8024
|
||
2 H :s 0.0002 0.0492 0.1028 -0.5786 -0.5041 -3.2895 0.6150
|
||
3 H :pz -0.0002 -0.0191 -0.0336 0.1473 0.0953 0.0118 -0.1017
|
||
4 Cl :s 1.0000 0.0068 0.0127 -0.0553 -0.0399 -0.0549 -0.0013
|
||
5 Cl :s 0.0005 -0.9551 0.1376 -0.3804 -0.2757 -0.3302 -0.0294
|
||
6 Cl :s 0.0010 0.0710 0.1491 0.2597 -0.8729 -0.2156 -0.2087
|
||
7 Cl :s 0.0002 -0.0216 -0.0489 -0.1537 -0.1703 2.9754 -1.9336
|
||
8 Cl :pz -0.0002 0.0399 0.9735 0.1457 0.1109 0.0239 0.0463
|
||
9 Cl :pz -0.0001 -0.0371 -0.0752 -0.0341 -0.6278 -0.0154 -0.2738
|
||
10 Cl :pz -0.0000 0.0097 0.0234 0.1094 0.1256 -0.6290 1.7550
|
||
11 Cl :dxx -0.0003 -0.0006 -0.0054 0.0157 0.0018 -0.0715 -0.0698
|
||
12 Cl :dyy -0.0003 -0.0006 -0.0054 0.0157 0.0018 -0.0715 -0.0698
|
||
13 Cl :dzz -0.0003 0.0035 0.0027 0.0330 0.0451 -0.0321 0.1236
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 H :s -1.2955 0.0000 -0.8053 -1.7143 -1.2918 15.4367
|
||
2 H :s -0.3167 -0.0000 -3.0317 0.1860 -1.6782 -7.6699
|
||
3 H :pz -0.2451 0.0000 -0.3360 1.9936 -0.1863 2.3101
|
||
4 Cl :s -0.0339 -0.0000 -0.1911 -0.2879 -0.0357 -0.9538
|
||
5 Cl :s -0.1820 -0.0000 -1.2544 -1.9250 0.4584 -6.4804
|
||
6 Cl :s -0.5436 -0.0000 -2.9535 -3.7308 3.4549 -12.5048
|
||
7 Cl :s 2.8165 -0.0000 7.7388 3.5932 3.8568 5.5552
|
||
8 Cl :pz -0.2579 0.0000 -0.0178 -0.0831 -0.1031 1.8332
|
||
9 Cl :pz -1.6126 0.0000 0.3449 -1.1856 -0.2180 6.4898
|
||
10 Cl :pz 1.0824 -0.0000 -1.5707 -0.2043 -0.8068 -2.7857
|
||
11 Cl :dxx -0.0255 -0.5000 -0.3999 -0.0212 -1.3059 0.6296
|
||
12 Cl :dyy -0.0255 0.5000 -0.3999 -0.0212 -1.3059 0.6296
|
||
13 Cl :dzz -0.4986 0.0000 -0.0232 1.1360 -1.1428 -0.5439
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5
|
||
1 H :px 0.0018 -0.0444 0.1683 -0.1258 2.7647
|
||
2 Cl :px 0.9995 0.0062 0.1423 0.0764 -0.7314
|
||
3 Cl :px -0.0037 -0.9863 1.5458 0.5650 -3.0279
|
||
4 Cl :px 0.0009 0.0182 -1.9331 -0.5095 1.4479
|
||
5 Cl :dxz -0.0009 0.0194 -0.1112 0.8983 1.7278
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5
|
||
1 H :py 0.0018 -0.0444 0.1683 -0.1258 2.7647
|
||
2 Cl :py 0.9995 0.0062 0.1423 0.0764 -0.7314
|
||
3 Cl :py -0.0037 -0.9863 1.5458 0.5650 -3.0279
|
||
4 Cl :py 0.0009 0.0182 -1.9331 -0.5095 1.4479
|
||
5 Cl :dyz -0.0009 0.0194 -0.1112 0.8983 1.7278
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 Cl :dxy 1.0000
|
||
|
||
Total CPU time used in SIRIUS : 0.05 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:12:56 2020
|
||
Host name : nazare094.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 52
|
||
Number of t2 amplitudes : 2653
|
||
Total number of amplitudes in ccsd : 2705
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -458.1740167154317760
|
||
Iter. 1: Coupled cluster CC2 energy : -458.1740153716006034
|
||
Iter. 2: Coupled cluster CC2 energy : -458.1743558204978513
|
||
Iter. 3: Coupled cluster CC2 energy : -458.1743667530166135
|
||
Iter. 4: Coupled cluster CC2 energy : -458.1743625678267904
|
||
Iter. 5: Coupled cluster CC2 energy : -458.1743627293237182
|
||
Iter. 6: Coupled cluster CC2 energy : -458.1743628098731165
|
||
Iter. 7: Coupled cluster CC2 energy : -458.1743628001701154
|
||
|
||
CC2 energy converged to within 0.10D-07 is -458.174362800170
|
||
Final 2-norm of the CC vector function: 8.68810106D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -458.0196401637
|
||
|
||
Total MP2 energy: -458.1740167154
|
||
|
||
Total CC2 energy: -458.1743628002
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 2705
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 50
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6112324782 16.6324818068
|
||
2 0.8217306720 22.3604290341
|
||
3 0.8473145869 23.0566027706
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -457.563130321936910
|
||
@@ 1 2 -457.352632128124640
|
||
@@ 1 3 -457.327048213278715
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6325 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0334 %
|
||
|
||
Double Excitation Contribution : 2.9666 %
|
||
|
||
||T1||/||T2|| : 5.7191
|
||
|
||
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 | 33 | | 0.981831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.035741 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.065443 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.050932 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.050635 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.050933 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.050635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
Printed all single excitations greater than 0.197011
|
||
|
||
Printed all double excitations greater than 0.034448
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3604 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8619 %
|
||
|
||
Double Excitation Contribution : 2.1381 %
|
||
|
||
||T1||/||T2|| : 6.7653
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.896047 |
|
||
| 2 2 | 1 2 | 44 | | 0.259955 |
|
||
| 3 3 | 1 2 | 50 | | 0.259954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.054236 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.030924 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.030924 |
|
||
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.030622 |
|
||
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.030623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.197850
|
||
|
||
Printed all double excitations greater than 0.029245
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0566 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7558 %
|
||
|
||
Double Excitation Contribution : 1.2442 %
|
||
|
||
||T1||/||T2|| : 8.9092
|
||
|
||
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 | 44 | | -0.700417 |
|
||
| 3 3 | 1 2 | 50 | | 0.700419 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | -0.025031 |
|
||
| 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | 0.025031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
Printed all single excitations greater than 0.198752
|
||
|
||
Printed all double excitations greater than 0.022309
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5358
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 50
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5948187945 16.1858427535
|
||
2 0.7309580487 19.8903803036
|
||
3 0.7819359788 21.2775603466
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -457.579544005631249
|
||
@@ 1 2 -457.443404751505057
|
||
@@ 1 3 -457.392426821376034
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1858 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1401 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2098 % / 0.6501 %
|
||
|
||
||T1||/||T2|| : 10.7372
|
||
|
||
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 | 33 | | 0.980676 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.029694 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | -0.020213 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.024935 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.024681 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | -0.020213 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.024935 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.024681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.199138
|
||
|
||
|
||
Printed all double excitations greater than 0.018547
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8904 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6756 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0864 % / 0.2380 %
|
||
|
||
||T1||/||T2|| : 17.5287
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.805785 |
|
||
| 2 2 | 1 2 | 44 | | -0.388703 |
|
||
| 3 3 | 1 2 | 50 | | -0.388705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.011465 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.013175 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.013175 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.199675
|
||
|
||
|
||
Printed all double excitations greater than 0.011391
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2776 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5971 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1034 % / 0.2995 %
|
||
|
||
||T1||/||T2|| : 15.7224
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.531216 |
|
||
| 2 2 | 1 2 | 44 | | 0.571980 |
|
||
| 3 3 | 1 2 | 50 | | 0.571968 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 26 25 | (-) 350 | -0.003604 |
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.005441 |
|
||
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.004329 |
|
||
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.007504 |
|
||
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | -0.006521 |
|
||
| 1 1 1 1 | 5 2 5 4 | 37 26 | (+) 692 | 0.003684 |
|
||
| 1 1 1 1 | 8 2 5 4 | 40 26 | (-) 806 | 0.002782 |
|
||
| 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.002944 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.003063 |
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.007726 |
|
||
| 1 1 1 1 | 5 3 5 5 | 37 35 | (-) 701 | 0.003398 |
|
||
| 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | 0.003344 |
|
||
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005177 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003207 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.006692 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.007024 |
|
||
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | 0.003758 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.004753 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.005740 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.004753 |
|
||
| 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.006414 |
|
||
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.009385 |
|
||
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.004893 |
|
||
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.008572 |
|
||
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | 0.003598 |
|
||
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | -0.005580 |
|
||
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | 0.004102 |
|
||
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | -0.005687 |
|
||
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | 0.002683 |
|
||
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | 0.005711 |
|
||
| 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.003438 |
|
||
| 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.003994 |
|
||
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005177 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003207 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.006692 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.007025 |
|
||
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | -0.003757 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.004753 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.005740 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.004753 |
|
||
| 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.006414 |
|
||
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.009385 |
|
||
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.004893 |
|
||
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.008572 |
|
||
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | 0.003598 |
|
||
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | -0.005580 |
|
||
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | 0.004103 |
|
||
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | 0.005687 |
|
||
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | -0.002683 |
|
||
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | 0.005711 |
|
||
| 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.003438 |
|
||
| 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.003994 |
|
||
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.008825 |
|
||
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.002879 |
|
||
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.002879 |
|
||
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.004482 |
|
||
| 2 2 1 1 | 2 1 5 4 | 14 10 | (+) 1479 | 0.003203 |
|
||
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.006003 |
|
||
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.002845 |
|
||
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.008377 |
|
||
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.005605 |
|
||
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | 0.003850 |
|
||
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.009234 |
|
||
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | -0.003607 |
|
||
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.003556 |
|
||
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.005262 |
|
||
| 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | -0.004467 |
|
||
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | 0.008877 |
|
||
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.005354 |
|
||
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.008440 |
|
||
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | 0.003883 |
|
||
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | -0.004142 |
|
||
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | 0.003758 |
|
||
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.009234 |
|
||
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | -0.005687 |
|
||
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | -0.008877 |
|
||
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | 0.002683 |
|
||
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | 0.004142 |
|
||
| 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.003986 |
|
||
| 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | -0.004899 |
|
||
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | 0.006678 |
|
||
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.003124 |
|
||
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.004899 |
|
||
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | -0.006678 |
|
||
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.007752 |
|
||
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.003124 |
|
||
| 3 3 1 1 | 2 1 5 4 | 14 10 | (+) 2040 | 0.003202 |
|
||
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.006002 |
|
||
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.002845 |
|
||
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.008377 |
|
||
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | 0.003757 |
|
||
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.009233 |
|
||
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | -0.005687 |
|
||
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | -0.008877 |
|
||
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | 0.002683 |
|
||
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | 0.004142 |
|
||
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.005605 |
|
||
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | 0.003849 |
|
||
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.009233 |
|
||
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | -0.003607 |
|
||
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.003556 |
|
||
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.005262 |
|
||
| 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | -0.004467 |
|
||
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | -0.008877 |
|
||
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.005354 |
|
||
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.008440 |
|
||
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | 0.003883 |
|
||
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | 0.004142 |
|
||
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.004898 |
|
||
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | 0.006678 |
|
||
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.003124 |
|
||
| 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.003987 |
|
||
| 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | 0.004898 |
|
||
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | -0.006678 |
|
||
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.003124 |
|
||
| 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.002944 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
|
||
Printed all single excitations greater than 0.199597
|
||
|
||
|
||
Printed all double excitations greater than 0.002539
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4359922880 11.8639536626
|
||
2 0.6536599735 17.7869926807
|
||
3 0.8922911420 24.2804770922
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -457.738370512122970
|
||
@@ 2 2 -457.520702826701495
|
||
@@ 2 3 -457.282071658167638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0101 %
|
||
|
||
Double Excitation Contribution : 1.9899 %
|
||
|
||
||T1||/||T2|| : 7.0181
|
||
|
||
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 | 24 | | 0.986966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.029254 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.065120 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.049645 |
|
||
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | -0.028499 |
|
||
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.028499 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
Printed all single excitations greater than 0.198000
|
||
|
||
Printed all double excitations greater than 0.028213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5477 %
|
||
|
||
Double Excitation Contribution : 1.4523 %
|
||
|
||
||T1||/||T2|| : 8.2374
|
||
|
||
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 | 25 | | 0.977629 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.029700 |
|
||
| 2 1 1 1 | 2 8 4 5 | 11 40 | 1298 | -0.024301 |
|
||
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.034484 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.034820 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.028026 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.028026 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.198542
|
||
|
||
Printed all double excitations greater than 0.024103
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2805 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0822 %
|
||
|
||
Double Excitation Contribution : 1.9178 %
|
||
|
||
||T1||/||T2|| : 7.1514
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.970287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.027900 |
|
||
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.030005 |
|
||
| 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.045334 |
|
||
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.029001 |
|
||
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.028689 |
|
||
| 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.027800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.198073
|
||
|
||
Printed all double excitations greater than 0.027697
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4198628908 11.4250504378
|
||
2 0.6026789978 16.3997297643
|
||
3 0.8578070186 23.3421163618
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -457.754499909342996
|
||
@@ 2 2 -457.571683802374878
|
||
@@ 2 3 -457.316555781544878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4251 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4039 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1642 % / 0.4319 %
|
||
|
||
||T1||/||T2|| : 12.9134
|
||
|
||
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 | 24 | | 0.990852 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.025637 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.018961 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.024483 |
|
||
| 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | -0.016816 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.199403
|
||
|
||
|
||
Printed all double excitations greater than 0.015442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3997 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6630 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0730 % / 0.2641 %
|
||
|
||
||T1||/||T2|| : 17.1962
|
||
|
||
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 | 25 | | 0.966879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.016237 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.013409 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.013409 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
|
||
Printed all single excitations greater than 0.199663
|
||
|
||
|
||
Printed all double excitations greater than 0.011611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3421 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5064 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1129 % / 0.3807 %
|
||
|
||
||T1||/||T2|| : 14.1986
|
||
|
||
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 | 25 | | 0.209835 |
|
||
| 1 2 | 3 2 | 26 | | 0.950477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.016422 |
|
||
| 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.015509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.199506
|
||
|
||
|
||
Printed all double excitations greater than 0.014051
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4359922880 11.8639536626
|
||
2 0.6536599735 17.7869926807
|
||
3 0.8922911420 24.2804770922
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -457.738370512122970
|
||
@@ 3 2 -457.520702826701495
|
||
@@ 3 3 -457.282071658167638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0101 %
|
||
|
||
Double Excitation Contribution : 1.9899 %
|
||
|
||
||T1||/||T2|| : 7.0181
|
||
|
||
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 | 26 | | 0.986966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.028499 |
|
||
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.029254 |
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.049645 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.065120 |
|
||
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | 0.028499 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
Printed all single excitations greater than 0.198000
|
||
|
||
Printed all double excitations greater than 0.028213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5477 %
|
||
|
||
Double Excitation Contribution : 1.4523 %
|
||
|
||
||T1||/||T2|| : 8.2374
|
||
|
||
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 | 27 | | 0.977629 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.028026 |
|
||
| 3 2 1 2 | 1 3 4 1 | 10 43 | 1396 | -0.024301 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.029700 |
|
||
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.034484 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.034820 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.028026 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.198542
|
||
|
||
Printed all double excitations greater than 0.024103
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2805 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0822 %
|
||
|
||
Double Excitation Contribution : 1.9178 %
|
||
|
||
||T1||/||T2|| : 7.1514
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.970287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.029001 |
|
||
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.028689 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.027900 |
|
||
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.030005 |
|
||
| 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | -0.045334 |
|
||
| 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.027800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.198073
|
||
|
||
Printed all double excitations greater than 0.027697
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4198628908 11.4250504378
|
||
2 0.6026789978 16.3997297643
|
||
3 0.8578070186 23.3421163618
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -457.754499909342996
|
||
@@ 3 2 -457.571683802374878
|
||
@@ 3 3 -457.316555781544878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4251 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4039 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1642 % / 0.4319 %
|
||
|
||
||T1||/||T2|| : 12.9134
|
||
|
||
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 | 26 | | 0.990852 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.024483 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.025637 |
|
||
| 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | -0.016816 |
|
||
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.018961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.199403
|
||
|
||
|
||
Printed all double excitations greater than 0.015442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3997 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6630 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0730 % / 0.2641 %
|
||
|
||
||T1||/||T2|| : 17.1962
|
||
|
||
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 | 27 | | 0.966879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.013409 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.016237 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.013409 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
|
||
Printed all single excitations greater than 0.199663
|
||
|
||
|
||
Printed all double excitations greater than 0.011611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3421 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5064 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1129 % / 0.3807 %
|
||
|
||
||T1||/||T2|| : 14.1986
|
||
|
||
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 | 27 | | 0.209835 |
|
||
| 1 3 | 3 2 | 28 | | 0.950477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.016422 |
|
||
| 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | 0.015509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.199506
|
||
|
||
|
||
Printed all double excitations greater than 0.014051
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1990
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8470427959 23.0492069613
|
||
2 0.8473146999 23.0566058460
|
||
3 0.9661218627 26.2895132004
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -457.327320004276714
|
||
@@ 4 2 -457.327048100260868
|
||
@@ 4 3 -457.208240937438291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0492 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6286 %
|
||
|
||
Double Excitation Contribution : 1.3714 %
|
||
|
||
||T1||/||T2|| : 8.4804
|
||
|
||
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 | 15 | | -0.698345 |
|
||
| 3 2 | 1 2 | 9 | | 0.698396 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.024983 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.024982 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.024981 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.024981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.198624
|
||
|
||
Printed all double excitations greater than 0.023421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0566 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5785 %
|
||
|
||
Double Excitation Contribution : 1.4215 %
|
||
|
||
||T1||/||T2|| : 8.3275
|
||
|
||
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 | 15 | | 0.699761 |
|
||
| 3 2 | 1 2 | 9 | | 0.699816 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.025008 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.025007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
Printed all single excitations greater than 0.198573
|
||
|
||
Printed all double excitations greater than 0.023846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2895 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6471 %
|
||
|
||
Double Excitation Contribution : 1.3529 %
|
||
|
||
||T1||/||T2|| : 8.5391
|
||
|
||
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 | 16 | | 0.698694 |
|
||
| 3 2 | 2 2 | 10 | | -0.698700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.026010 |
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.026010 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.026009 |
|
||
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.026009 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.198642
|
||
|
||
Printed all double excitations greater than 0.023263
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3963
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8097741756 22.0350762166
|
||
2 0.8490853363 23.1047873126
|
||
3 0.9221930341 25.0941489668
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -457.364588624530938
|
||
@@ 4 2 -457.325277463887517
|
||
@@ 4 3 -457.252169766065549
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0351 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6408 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0875 % / 0.2717 %
|
||
|
||
||T1||/||T2|| : 16.6545
|
||
|
||
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 | 15 | | 0.700437 |
|
||
| 3 2 | 1 2 | 9 | | 0.700438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | 0.012718 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.199640
|
||
|
||
|
||
Printed all double excitations greater than 0.011987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5808 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0867 % / 0.3325 %
|
||
|
||
||T1||/||T2|| : 15.4133
|
||
|
||
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 | 15 | | 0.701912 |
|
||
| 3 2 | 1 2 | 9 | | -0.701912 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | -0.010553 |
|
||
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | 0.004021 |
|
||
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | 0.008194 |
|
||
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.004021 |
|
||
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.003179 |
|
||
| 3 2 1 1 | 1 1 4 5 | 10 13 | (+) 406 | -0.003814 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | 0.005379 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | 0.003179 |
|
||
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.008077 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.005379 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.008194 |
|
||
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.008077 |
|
||
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | -0.006817 |
|
||
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.005044 |
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007164 |
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.004978 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005438 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.007164 |
|
||
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | 0.004034 |
|
||
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.003674 |
|
||
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.006820 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.006820 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | -0.005933 |
|
||
| 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | 0.002913 |
|
||
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003009 |
|
||
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.004459 |
|
||
| 1 2 3 1 | 8 2 2 5 | 33 14 | (-) 462 | 0.003009 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.005438 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.007164 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.006820 |
|
||
| 3 1 1 2 | 2 2 5 1 | 14 17 | (-) 542 | 0.003009 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.005933 |
|
||
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.006817 |
|
||
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.004034 |
|
||
| 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.002913 |
|
||
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.005044 |
|
||
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.003674 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007164 |
|
||
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.006820 |
|
||
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003009 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.004978 |
|
||
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.004459 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.006583 |
|
||
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | 0.002751 |
|
||
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.004897 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | 0.004185 |
|
||
| 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | 0.008965 |
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.011055 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.006398 |
|
||
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.006821 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.006582 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.006582 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.011080 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.006399 |
|
||
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.005288 |
|
||
| 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | -0.006975 |
|
||
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.006822 |
|
||
| 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | 0.003673 |
|
||
| 1 1 3 2 | 1 5 2 2 | 26 28 | (-) 917 | 0.002875 |
|
||
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | -0.002751 |
|
||
| 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | 0.004579 |
|
||
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.002751 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.006583 |
|
||
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | 0.002751 |
|
||
| 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | -0.008965 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.004185 |
|
||
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004897 |
|
||
| 1 1 3 2 | 8 7 1 2 | 25 30 | (+) 982 | 0.005421 |
|
||
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | -0.005288 |
|
||
| 1 1 3 2 | 1 7 2 2 | 26 30 | (+) 983 | -0.004266 |
|
||
| 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | 0.004579 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.004185 |
|
||
| 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | -0.003050 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004185 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | -0.007124 |
|
||
| 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | 0.005547 |
|
||
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003874 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.005438 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.007124 |
|
||
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | 0.002654 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.011663 |
|
||
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | 0.002604 |
|
||
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | 0.002860 |
|
||
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | 0.004360 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.005716 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.004563 |
|
||
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.005547 |
|
||
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | -0.004405 |
|
||
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | -0.003933 |
|
||
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | 0.004608 |
|
||
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | -0.005754 |
|
||
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | -0.003044 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.005671 |
|
||
| 3 1 2 1 | 2 2 2 5 | 10 34 | (-) 1660 | -0.003006 |
|
||
| 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | 0.007124 |
|
||
| 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | -0.005547 |
|
||
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | -0.004407 |
|
||
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | -0.003455 |
|
||
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.004945 |
|
||
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.004408 |
|
||
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003455 |
|
||
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003874 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.005438 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.007124 |
|
||
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | -0.002654 |
|
||
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.004405 |
|
||
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.003933 |
|
||
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.004360 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.005716 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.004563 |
|
||
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.005547 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.011663 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.004945 |
|
||
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.002604 |
|
||
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003044 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.005671 |
|
||
| 3 3 2 3 | 2 3 2 2 | 10 52 | (-) 1966 | 0.003006 |
|
||
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004608 |
|
||
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.005754 |
|
||
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.002860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.199580
|
||
|
||
|
||
Printed all double excitations greater than 0.002590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7245 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0557 % / 0.2198 %
|
||
|
||
||T1||/||T2|| : 19.0258
|
||
|
||
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 | 16 | | 0.694922 |
|
||
| 3 2 | 2 2 | 10 | | 0.694922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.012121 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.012122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.199724
|
||
|
||
|
||
Printed all double excitations greater than 0.010498
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 52
|
||
Number of t2 amplitudes : 2653
|
||
Total number of amplitudes in ccsd : 2705
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -458.1743628001701154
|
||
Iter. 1: Coupled cluster CCSD energy : -458.1858763521101992
|
||
Iter. 2: Coupled cluster CCSD energy : -458.1881250222273252
|
||
Iter. 3: Coupled cluster CCSD energy : -458.1881839113599426
|
||
Iter. 4: Coupled cluster CCSD energy : -458.1881787275505076
|
||
Iter. 5: Coupled cluster CCSD energy : -458.1881776393565815
|
||
Iter. 6: Coupled cluster CCSD energy : -458.1881783425407662
|
||
Iter. 7: Coupled cluster CCSD energy : -458.1881782849425804
|
||
Iter. 8: Coupled cluster CCSD energy : -458.1881782812104689
|
||
|
||
CCSD energy converged to within 0.10D-07 is -458.188178281210
|
||
Final 2-norm of the CC vector function: 5.31033972D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -458.0196401637
|
||
|
||
Total RSTAR energy: -458.1743628002
|
||
|
||
Total CCSD energy: -458.1881782812
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 2705
|
||
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 0.6010953565 16.3566366921
|
||
2 0.8113817156 22.0788196045
|
||
3 0.8420810133 22.9141899900
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -457.587082924725053
|
||
@@ 1 2 -457.376796565596578
|
||
@@ 1 3 -457.346097267867435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3566 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1654 %
|
||
|
||
Double Excitation Contribution : 4.8346 %
|
||
|
||
||T1||/||T2|| : 4.4367
|
||
|
||
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 | 33 | | 0.972440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.084488 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.055193 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.066798 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.055193 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.066798 |
|
||
| 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | -0.045065 |
|
||
| 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.045065 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.195106
|
||
|
||
Printed all double excitations greater than 0.043975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8472 %
|
||
|
||
Double Excitation Contribution : 4.1528 %
|
||
|
||
||T1||/||T2|| : 4.8042
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.888252 |
|
||
| 2 2 | 1 2 | 44 | | 0.255188 |
|
||
| 3 3 | 1 2 | 50 | | 0.255188 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.080775 |
|
||
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.046539 |
|
||
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | 0.043739 |
|
||
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | -0.043739 |
|
||
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.046539 |
|
||
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | -0.043739 |
|
||
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.043739 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.195803
|
||
|
||
Printed all double excitations greater than 0.040757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9142 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5546 %
|
||
|
||
Double Excitation Contribution : 2.4454 %
|
||
|
||
||T1||/||T2|| : 6.3161
|
||
|
||
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 | 44 | | -0.696672 |
|
||
| 3 3 | 1 2 | 50 | | 0.696672 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 4 | 44 25 | 971 | -0.008385 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.007177 |
|
||
| 2 1 2 1 | 1 2 2 5 | 44 34 | 980 | -0.013378 |
|
||
| 2 1 2 1 | 1 3 2 5 | 44 35 | 981 | -0.011301 |
|
||
| 3 1 3 1 | 1 1 2 4 | 50 25 | 1250 | 0.008385 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.007177 |
|
||
| 3 1 3 1 | 1 2 2 5 | 50 34 | 1259 | 0.013378 |
|
||
| 3 1 3 1 | 1 3 2 5 | 50 35 | 1260 | 0.011301 |
|
||
| 2 2 2 2 | 1 1 2 2 | 44 44 | 990 | 0.028218 |
|
||
| 2 2 2 2 | 2 1 2 2 | 45 44 | 1034 | 0.015194 |
|
||
| 2 2 2 2 | 2 2 2 2 | 45 45 | 1035 | -0.014924 |
|
||
| 2 2 2 2 | 3 2 2 2 | 46 45 | 1080 | 0.008467 |
|
||
| 3 3 3 3 | 1 1 2 2 | 50 50 | 1275 | -0.028218 |
|
||
| 3 3 3 3 | 2 1 2 2 | 51 50 | 1325 | -0.015194 |
|
||
| 3 3 3 3 | 2 2 2 2 | 51 51 | 1326 | 0.014924 |
|
||
| 3 3 3 3 | 3 2 2 2 | 52 51 | 1377 | -0.008467 |
|
||
| 2 2 1 1 | 1 1 4 4 | 10 10 | 1433 | 0.011921 |
|
||
| 2 2 1 1 | 2 1 4 4 | 11 10 | 1443 | -0.010247 |
|
||
| 2 2 1 1 | 2 1 5 4 | 14 10 | 1479 | -0.018653 |
|
||
| 2 2 1 1 | 1 2 5 4 | 13 11 | 1467 | -0.009440 |
|
||
| 2 2 1 1 | 2 1 5 5 | 14 13 | 1482 | 0.021915 |
|
||
| 2 2 1 1 | 3 1 5 5 | 15 13 | 1496 | 0.006466 |
|
||
| 1 2 2 1 | 2 1 2 4 | 25 10 | 1688 | 0.013792 |
|
||
| 1 2 2 1 | 3 1 2 4 | 26 10 | 1713 | -0.008037 |
|
||
| 1 2 2 1 | 4 1 2 4 | 27 10 | 1739 | 0.016971 |
|
||
| 1 2 2 1 | 1 1 2 5 | 24 13 | 1667 | 0.007939 |
|
||
| 1 2 2 1 | 2 1 2 5 | 25 13 | 1691 | -0.012287 |
|
||
| 1 2 2 1 | 4 1 2 5 | 27 13 | 1742 | -0.017163 |
|
||
| 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | -0.012338 |
|
||
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | 0.008449 |
|
||
| 1 2 2 1 | 4 2 2 5 | 27 14 | 1743 | 0.007695 |
|
||
| 1 2 2 1 | 5 2 2 5 | 28 14 | 1770 | 0.009560 |
|
||
| 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | -0.029141 |
|
||
| 4 2 3 1 | 1 1 2 5 | 33 13 | 1919 | 0.020136 |
|
||
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.023439 |
|
||
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.024272 |
|
||
| 1 1 2 2 | 3 1 2 2 | 26 24 | 1727 | -0.030568 |
|
||
| 1 1 2 2 | 4 1 2 2 | 27 24 | 1753 | 0.028307 |
|
||
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.019178 |
|
||
| 1 1 2 2 | 5 2 2 2 | 28 25 | 1781 | -0.014931 |
|
||
| 1 1 2 2 | 5 3 2 2 | 28 26 | 1782 | 0.014296 |
|
||
| 1 1 2 2 | 4 4 2 2 | 27 27 | 1756 | -0.013168 |
|
||
| 1 1 2 2 | 5 4 2 2 | 28 27 | 1783 | -0.022780 |
|
||
| 4 1 3 2 | 1 1 2 2 | 33 24 | 1930 | -0.014279 |
|
||
| 4 1 3 2 | 1 5 2 2 | 33 28 | 1934 | 0.008693 |
|
||
| 4 4 3 3 | 1 1 2 2 | 33 33 | 1939 | 0.012941 |
|
||
| 3 3 1 1 | 1 1 4 4 | 10 10 | 1994 | -0.011921 |
|
||
| 3 3 1 1 | 2 1 4 4 | 11 10 | 2004 | 0.010247 |
|
||
| 3 3 1 1 | 2 1 5 4 | 14 10 | 2040 | 0.018653 |
|
||
| 3 3 1 1 | 1 2 5 4 | 13 11 | 2028 | 0.009440 |
|
||
| 3 3 1 1 | 2 1 5 5 | 14 13 | 2043 | -0.021915 |
|
||
| 3 3 1 1 | 3 1 5 5 | 15 13 | 2057 | -0.006466 |
|
||
| 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | 0.029141 |
|
||
| 4 3 2 1 | 1 1 2 5 | 17 13 | 2088 | -0.020136 |
|
||
| 1 3 3 1 | 2 1 2 4 | 27 10 | 2300 | -0.013792 |
|
||
| 1 3 3 1 | 3 1 2 4 | 28 10 | 2327 | 0.008037 |
|
||
| 1 3 3 1 | 4 1 2 4 | 29 10 | 2355 | 0.016971 |
|
||
| 1 3 3 1 | 1 1 2 5 | 26 13 | 2277 | -0.007939 |
|
||
| 1 3 3 1 | 2 1 2 5 | 27 13 | 2303 | 0.012287 |
|
||
| 1 3 3 1 | 4 1 2 5 | 29 13 | 2358 | -0.017163 |
|
||
| 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | 0.012338 |
|
||
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.008449 |
|
||
| 1 3 3 1 | 4 2 2 5 | 29 14 | 2359 | 0.007695 |
|
||
| 1 3 3 1 | 5 2 2 5 | 30 14 | 2388 | -0.009560 |
|
||
| 4 4 2 2 | 1 1 2 2 | 17 17 | 2092 | -0.012941 |
|
||
| 1 4 3 2 | 1 1 2 2 | 26 17 | 2281 | 0.014279 |
|
||
| 1 4 3 2 | 5 1 2 2 | 30 17 | 2391 | -0.008693 |
|
||
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.023439 |
|
||
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.024272 |
|
||
| 1 1 3 3 | 3 1 2 2 | 28 26 | 2343 | 0.030568 |
|
||
| 1 1 3 3 | 4 1 2 2 | 29 26 | 2371 | 0.028307 |
|
||
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.019178 |
|
||
| 1 1 3 3 | 5 2 2 2 | 30 27 | 2401 | 0.014931 |
|
||
| 1 1 3 3 | 5 3 2 2 | 30 28 | 2402 | -0.014296 |
|
||
| 1 1 3 3 | 4 4 2 2 | 29 29 | 2374 | 0.013168 |
|
||
| 1 1 3 3 | 5 4 2 2 | 30 29 | 2403 | -0.022780 |
|
||
| 3 4 2 1 | 1 1 2 4 | 9 4 | 2540 | 0.021109 |
|
||
| 3 4 2 1 | 1 1 2 5 | 9 5 | 2541 | -0.017978 |
|
||
| 2 4 3 1 | 1 1 2 4 | 15 4 | 2609 | -0.021109 |
|
||
| 2 4 3 1 | 1 1 2 5 | 15 5 | 2610 | 0.017978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9966
|
||
|
||
Printed all single excitations greater than 0.197539
|
||
|
||
Printed all double excitations greater than 0.006255
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5358
|
||
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 0.5861593206 15.9502064807
|
||
2 0.7271319896 19.7862679399
|
||
3 0.7776761140 21.1616435302
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -457.602018960625117
|
||
@@ 1 2 -457.461046291627383
|
||
@@ 1 3 -457.410502167163713
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9502 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7037 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2147 % / 1.0815 %
|
||
|
||
||T1||/||T2|| : 8.7261
|
||
|
||
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 | 33 | | 0.980057 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.037843 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.028493 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.033112 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.028493 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.033112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.198700
|
||
|
||
|
||
Printed all double excitations greater than 0.022771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4149 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1133 % / 0.4717 %
|
||
|
||
||T1||/||T2|| : 13.0354
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.828372 |
|
||
| 2 2 | 1 2 | 44 | | -0.362597 |
|
||
| 3 3 | 1 2 | 50 | | -0.362597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.018032 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.017012 |
|
||
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.015758 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.017012 |
|
||
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.015758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.199414
|
||
|
||
|
||
Printed all double excitations greater than 0.015298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3563 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1172 % / 0.5264 %
|
||
|
||
||T1||/||T2|| : 12.4243
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.493853 |
|
||
| 2 2 | 1 2 | 44 | | 0.590576 |
|
||
| 3 3 | 1 2 | 50 | | 0.590570 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.006387 |
|
||
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.005986 |
|
||
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.009694 |
|
||
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | -0.008639 |
|
||
| 1 1 1 1 | 1 3 5 4 | 33 27 | (-) 555 | -0.003956 |
|
||
| 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.004090 |
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.012461 |
|
||
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005820 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003535 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.006345 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.007461 |
|
||
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | 0.003926 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.004677 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.006552 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005167 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.004013 |
|
||
| 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.004535 |
|
||
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.011823 |
|
||
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006375 |
|
||
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.011747 |
|
||
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | 0.003831 |
|
||
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | -0.007854 |
|
||
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | 0.006013 |
|
||
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | -0.005515 |
|
||
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | 0.003399 |
|
||
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | 0.006134 |
|
||
| 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.003276 |
|
||
| 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.004143 |
|
||
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005820 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003535 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.006345 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.007461 |
|
||
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | -0.003926 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.004677 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.006552 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005167 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.004013 |
|
||
| 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.004535 |
|
||
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.011823 |
|
||
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006375 |
|
||
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.011747 |
|
||
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | 0.003831 |
|
||
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | -0.007854 |
|
||
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | 0.006013 |
|
||
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | 0.005515 |
|
||
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | -0.003399 |
|
||
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | 0.006134 |
|
||
| 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.003276 |
|
||
| 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.004143 |
|
||
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.012181 |
|
||
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.003611 |
|
||
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.003611 |
|
||
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.004969 |
|
||
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.006968 |
|
||
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.004455 |
|
||
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.010749 |
|
||
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.007191 |
|
||
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | 0.005865 |
|
||
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.011686 |
|
||
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | -0.004936 |
|
||
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.005609 |
|
||
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.007853 |
|
||
| 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | -0.007653 |
|
||
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | 0.011590 |
|
||
| 1 2 2 1 | 5 1 2 5 | 28 13 | (-) 1769 | 0.003235 |
|
||
| 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.003366 |
|
||
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.007625 |
|
||
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.013062 |
|
||
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | 0.005396 |
|
||
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | -0.004719 |
|
||
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | 0.003926 |
|
||
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.011686 |
|
||
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | -0.005515 |
|
||
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | -0.011590 |
|
||
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | 0.003399 |
|
||
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | 0.004719 |
|
||
| 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.006166 |
|
||
| 1 1 2 2 | 3 1 2 2 | 26 24 | (-) 1727 | 0.004097 |
|
||
| 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | -0.006444 |
|
||
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | 0.009776 |
|
||
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.003817 |
|
||
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.006444 |
|
||
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | -0.009776 |
|
||
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.009719 |
|
||
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.003817 |
|
||
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.006968 |
|
||
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.004455 |
|
||
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.010749 |
|
||
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | 0.003926 |
|
||
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.011686 |
|
||
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | -0.005515 |
|
||
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | -0.011590 |
|
||
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | 0.003399 |
|
||
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | 0.004719 |
|
||
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.007191 |
|
||
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | 0.005865 |
|
||
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.011686 |
|
||
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | -0.004936 |
|
||
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.005609 |
|
||
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.007853 |
|
||
| 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | -0.007653 |
|
||
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | -0.011590 |
|
||
| 1 3 3 1 | 5 1 2 5 | 30 13 | (-) 2387 | 0.003235 |
|
||
| 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.003366 |
|
||
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.007625 |
|
||
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.013062 |
|
||
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | 0.005396 |
|
||
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | 0.004719 |
|
||
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.006444 |
|
||
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | 0.009776 |
|
||
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.003817 |
|
||
| 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.006166 |
|
||
| 1 1 3 3 | 3 1 2 2 | 28 26 | (-) 2343 | 0.004097 |
|
||
| 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | 0.006444 |
|
||
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | -0.009776 |
|
||
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.003817 |
|
||
| 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.004090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.199355
|
||
|
||
|
||
Printed all double excitations greater than 0.003209
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
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 0.4327077716 11.7745774230
|
||
2 0.6500656058 17.6891849618
|
||
3 0.8834384489 24.0395830579
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -457.755470509635416
|
||
@@ 2 2 -457.538112675385321
|
||
@@ 2 3 -457.304739832345945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1220 %
|
||
|
||
Double Excitation Contribution : 2.8780 %
|
||
|
||
||T1||/||T2|| : 5.8091
|
||
|
||
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 | 24 | | 0.982401 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.081149 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.055462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
Printed all single excitations greater than 0.197101
|
||
|
||
Printed all double excitations greater than 0.033929
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5172 %
|
||
|
||
Double Excitation Contribution : 2.4828 %
|
||
|
||
||T1||/||T2|| : 6.2672
|
||
|
||
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 | 25 | | 0.973332 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.042609 |
|
||
| 1 1 2 1 | 2 6 1 3 | 17 22 | 710 | -0.032391 |
|
||
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.048290 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.048654 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.032921 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.032921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.197502
|
||
|
||
Printed all double excitations greater than 0.031514
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0396 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3016 %
|
||
|
||
Double Excitation Contribution : 3.6984 %
|
||
|
||
||T1||/||T2|| : 5.1028
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.962276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.039199 |
|
||
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.045140 |
|
||
| 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.068783 |
|
||
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.040121 |
|
||
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.042542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.196267
|
||
|
||
Printed all double excitations greater than 0.038463
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
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 0.4173463341 11.3565714461
|
||
2 0.6005189185 16.3409510171
|
||
3 0.8501383869 23.1334422767
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -457.770831947101442
|
||
@@ 2 2 -457.587659362695888
|
||
@@ 2 3 -457.338039894342899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3566 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2171 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1635 % / 0.6194 %
|
||
|
||
||T1||/||T2|| : 11.2573
|
||
|
||
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 | 24 | | 0.989904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.031012 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.018644 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.028654 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.199216
|
||
|
||
|
||
Printed all double excitations greater than 0.017697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4775 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0748 % / 0.4477 %
|
||
|
||
||T1||/||T2|| : 13.7982
|
||
|
||
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 | 25 | | 0.966973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.021652 |
|
||
| 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | -0.015270 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.016872 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.016872 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.199477
|
||
|
||
|
||
Printed all double excitations greater than 0.014457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0974 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1278 % / 0.7748 %
|
||
|
||
||T1||/||T2|| : 10.4780
|
||
|
||
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 | 25 | | 0.202420 |
|
||
| 1 2 | 3 2 | 26 | | 0.950862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.019907 |
|
||
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.026010 |
|
||
| 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.027152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.199095
|
||
|
||
|
||
Printed all double excitations greater than 0.019001
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
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 0.4327077716 11.7745774230
|
||
2 0.6500656058 17.6891849618
|
||
3 0.8834384489 24.0395830579
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -457.755470509635472
|
||
@@ 3 2 -457.538112675385321
|
||
@@ 3 3 -457.304739832345945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1220 %
|
||
|
||
Double Excitation Contribution : 2.8780 %
|
||
|
||
||T1||/||T2|| : 5.8091
|
||
|
||
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 | 26 | | 0.982401 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.055462 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.081149 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
Printed all single excitations greater than 0.197101
|
||
|
||
Printed all double excitations greater than 0.033929
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5172 %
|
||
|
||
Double Excitation Contribution : 2.4828 %
|
||
|
||
||T1||/||T2|| : 6.2672
|
||
|
||
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 | 27 | | 0.973332 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 1 6 2 3 | 17 22 | 710 | -0.032391 |
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.032921 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.042609 |
|
||
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.048290 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.048654 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.032921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.197502
|
||
|
||
Printed all double excitations greater than 0.031514
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0396 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3016 %
|
||
|
||
Double Excitation Contribution : 3.6984 %
|
||
|
||
||T1||/||T2|| : 5.1028
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.962276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.040121 |
|
||
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.042542 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.039199 |
|
||
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.045140 |
|
||
| 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | -0.068783 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.196267
|
||
|
||
Printed all double excitations greater than 0.038463
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
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 0.4173463341 11.3565714461
|
||
2 0.6005189185 16.3409510171
|
||
3 0.8501383869 23.1334422767
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -457.770831947101442
|
||
@@ 3 2 -457.587659362695888
|
||
@@ 3 3 -457.338039894342899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3566 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2171 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1635 % / 0.6194 %
|
||
|
||
||T1||/||T2|| : 11.2573
|
||
|
||
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 | 26 | | 0.989904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.028654 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.031012 |
|
||
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.018644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.199216
|
||
|
||
|
||
Printed all double excitations greater than 0.017697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4775 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0748 % / 0.4477 %
|
||
|
||
||T1||/||T2|| : 13.7982
|
||
|
||
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 | 27 | | 0.966973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | -0.015270 |
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.016872 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.021652 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.016872 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.199477
|
||
|
||
|
||
Printed all double excitations greater than 0.014457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0974 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1278 % / 0.7748 %
|
||
|
||
||T1||/||T2|| : 10.4780
|
||
|
||
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 | 27 | | 0.202420 |
|
||
| 1 3 | 3 2 | 28 | | 0.950862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.019907 |
|
||
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.026010 |
|
||
| 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | 0.027152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.199095
|
||
|
||
|
||
Printed all double excitations greater than 0.019001
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1990
|
||
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 0.8410814721 22.8869910885
|
||
2 0.8420810685 22.9141914913
|
||
3 0.9599608428 26.1218633208
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -457.347096809134200
|
||
@@ 4 2 -457.346097212696236
|
||
@@ 4 3 -457.228217438380113
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3215 %
|
||
|
||
Double Excitation Contribution : 2.6785 %
|
||
|
||
||T1||/||T2|| : 6.0278
|
||
|
||
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 | 15 | | -0.694487 |
|
||
| 3 2 | 1 2 | 9 | | 0.694487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007477 |
|
||
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.019802 |
|
||
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007477 |
|
||
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.009725 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.009725 |
|
||
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.023908 |
|
||
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.006712 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.019802 |
|
||
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.023908 |
|
||
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.006712 |
|
||
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.014470 |
|
||
| 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | 0.009142 |
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.030269 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.030269 |
|
||
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.006786 |
|
||
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.012626 |
|
||
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.021214 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.021214 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014471 |
|
||
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.009021 |
|
||
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.010600 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.030269 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.021214 |
|
||
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.006786 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014471 |
|
||
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.014470 |
|
||
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.012626 |
|
||
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.009021 |
|
||
| 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | -0.009142 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.030269 |
|
||
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.021214 |
|
||
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.010600 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.029569 |
|
||
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | -0.019061 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.023584 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.014686 |
|
||
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | -0.008693 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.029569 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.029569 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.014686 |
|
||
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | -0.019061 |
|
||
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | 0.019061 |
|
||
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | 0.008693 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.029569 |
|
||
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | -0.019061 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.023584 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.023584 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.023584 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | 0.021524 |
|
||
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.018835 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | -0.021524 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.024500 |
|
||
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.010073 |
|
||
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.012205 |
|
||
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.013983 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.010304 |
|
||
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.018835 |
|
||
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.024500 |
|
||
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.006993 |
|
||
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007085 |
|
||
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.007477 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.012205 |
|
||
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | -0.021524 |
|
||
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.018835 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.021524 |
|
||
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.024500 |
|
||
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.006993 |
|
||
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.013983 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.010304 |
|
||
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.018835 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.024500 |
|
||
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.010073 |
|
||
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.007477 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.012205 |
|
||
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007085 |
|
||
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.012205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
Printed all single excitations greater than 0.197303
|
||
|
||
Printed all double excitations greater than 0.006546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9142 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1381 %
|
||
|
||
Double Excitation Contribution : 2.8619 %
|
||
|
||
||T1||/||T2|| : 5.8259
|
||
|
||
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 | 15 | | 0.695183 |
|
||
| 3 2 | 1 2 | 9 | | 0.695183 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.046779 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.034373 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.034373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
Printed all single excitations greater than 0.197117
|
||
|
||
Printed all double excitations greater than 0.033834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1219 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3505 %
|
||
|
||
Double Excitation Contribution : 2.6495 %
|
||
|
||
||T1||/||T2|| : 6.0616
|
||
|
||
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 | 16 | | 0.695076 |
|
||
| 3 2 | 2 2 | 10 | | -0.695076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | -0.012866 |
|
||
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | 0.012866 |
|
||
| 3 2 1 1 | 2 2 5 4 | 14 11 | 344 | -0.009051 |
|
||
| 3 2 1 1 | 2 2 4 5 | 11 14 | 440 | 0.009051 |
|
||
| 1 2 3 1 | 8 2 1 4 | 25 11 | 355 | 0.014724 |
|
||
| 1 2 3 1 | 1 2 2 4 | 26 11 | 356 | -0.015722 |
|
||
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.032378 |
|
||
| 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | 0.009156 |
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.032378 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | -0.007562 |
|
||
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.011035 |
|
||
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.026147 |
|
||
| 1 2 3 1 | 2 2 2 5 | 27 14 | 456 | -0.029953 |
|
||
| 1 2 3 1 | 8 2 2 5 | 33 14 | 462 | 0.029953 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.032378 |
|
||
| 3 1 1 2 | 2 2 5 1 | 14 17 | 542 | -0.029953 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | 0.007562 |
|
||
| 3 1 1 2 | 2 4 4 2 | 11 27 | 869 | -0.014724 |
|
||
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.011035 |
|
||
| 3 1 1 2 | 2 5 4 2 | 11 28 | 902 | 0.015722 |
|
||
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.026147 |
|
||
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.032378 |
|
||
| 3 1 1 2 | 2 6 5 2 | 14 29 | 938 | -0.029953 |
|
||
| 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | -0.009156 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.014302 |
|
||
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.016054 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.007487 |
|
||
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | 0.013582 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.014302 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.014302 |
|
||
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.016054 |
|
||
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.016054 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.014302 |
|
||
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.016054 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.007487 |
|
||
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | 0.013582 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.007487 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.007487 |
|
||
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | 0.013582 |
|
||
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | -0.013582 |
|
||
| 4 1 1 1 | 1 5 3 2 | 3 13 | 1296 | -0.023183 |
|
||
| 4 1 1 1 | 1 8 4 2 | 4 16 | 1348 | 0.023652 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.010413 |
|
||
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.022197 |
|
||
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.011463 |
|
||
| 4 1 1 1 | 1 6 2 4 | 2 30 | 1584 | -0.012209 |
|
||
| 4 1 1 1 | 1 6 3 4 | 3 30 | 1585 | 0.023183 |
|
||
| 4 1 1 1 | 1 6 4 4 | 4 30 | 1586 | 0.006795 |
|
||
| 4 1 1 1 | 1 7 2 4 | 2 31 | 1601 | 0.008250 |
|
||
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.010396 |
|
||
| 4 1 1 1 | 1 7 4 4 | 4 31 | 1603 | -0.014690 |
|
||
| 4 1 1 1 | 1 2 4 5 | 4 34 | 1654 | -0.011500 |
|
||
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | -0.008739 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.007895 |
|
||
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.010413 |
|
||
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.008259 |
|
||
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | -0.009638 |
|
||
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.023111 |
|
||
| 3 1 2 1 | 3 6 2 4 | 11 30 | 1593 | -0.023652 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.010396 |
|
||
| 3 1 2 1 | 2 1 2 5 | 10 33 | 1643 | -0.011778 |
|
||
| 3 1 2 1 | 3 1 2 5 | 11 33 | 1644 | 0.012882 |
|
||
| 3 1 2 1 | 2 2 2 5 | 10 34 | 1660 | -0.019883 |
|
||
| 2 1 3 1 | 3 4 1 2 | 14 12 | 1290 | 0.023183 |
|
||
| 2 1 3 1 | 1 7 2 2 | 15 15 | 1342 | -0.023652 |
|
||
| 2 1 3 1 | 2 1 1 5 | 13 33 | 1646 | -0.007424 |
|
||
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.010413 |
|
||
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.008259 |
|
||
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | 0.008739 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.007895 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.010413 |
|
||
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.022197 |
|
||
| 4 3 1 3 | 1 3 2 2 | 2 52 | 1958 | 0.007424 |
|
||
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.011463 |
|
||
| 3 3 2 3 | 3 2 1 1 | 8 48 | 1896 | 0.012209 |
|
||
| 3 3 2 3 | 1 2 2 1 | 9 48 | 1897 | 0.023183 |
|
||
| 3 3 2 3 | 2 2 2 1 | 10 48 | 1898 | -0.006795 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.010396 |
|
||
| 3 3 2 3 | 2 3 2 2 | 10 52 | 1966 | 0.019883 |
|
||
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.009638 |
|
||
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.023111 |
|
||
| 2 3 3 3 | 3 2 2 1 | 17 48 | 1905 | -0.023652 |
|
||
| 2 3 3 3 | 3 3 1 1 | 14 49 | 1919 | -0.008250 |
|
||
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.010396 |
|
||
| 2 3 3 3 | 2 3 2 1 | 16 49 | 1921 | 0.014690 |
|
||
| 2 3 3 3 | 2 2 2 2 | 16 51 | 1955 | 0.011778 |
|
||
| 2 3 3 3 | 3 2 2 2 | 17 51 | 1956 | -0.012882 |
|
||
| 2 3 3 3 | 2 3 2 2 | 16 52 | 1972 | 0.011500 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
Printed all single excitations greater than 0.197333
|
||
|
||
Printed all double excitations greater than 0.006511
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3963
|
||
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 0.8062282660 21.9385871060
|
||
2 0.8415608443 22.9000354697
|
||
3 0.9184925709 24.9934542418
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -457.381950015250993
|
||
@@ 4 2 -457.346617436931467
|
||
@@ 4 3 -457.269685710272711
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4001 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0943 % / 0.5055 %
|
||
|
||
||T1||/||T2|| : 12.8726
|
||
|
||
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 | 15 | | 0.700112 |
|
||
| 3 2 | 1 2 | 9 | | 0.700112 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003491 |
|
||
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009400 |
|
||
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003491 |
|
||
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.004698 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004577 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004698 |
|
||
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.011120 |
|
||
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003247 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004577 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009400 |
|
||
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.011120 |
|
||
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003247 |
|
||
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008236 |
|
||
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.007157 |
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007691 |
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.006205 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.005108 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014791 |
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.003368 |
|
||
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.005668 |
|
||
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.005927 |
|
||
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.007763 |
|
||
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003374 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | -0.004632 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.010614 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.006720 |
|
||
| 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003803 |
|
||
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003106 |
|
||
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003730 |
|
||
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.004940 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.005108 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014791 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.003368 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | -0.004632 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.010614 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.006720 |
|
||
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008236 |
|
||
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.005668 |
|
||
| 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003803 |
|
||
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.007157 |
|
||
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.005927 |
|
||
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.003106 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007691 |
|
||
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.007763 |
|
||
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003730 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.006205 |
|
||
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.004940 |
|
||
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003374 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.007821 |
|
||
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004558 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004588 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.007484 |
|
||
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.004684 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.014309 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.007821 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.007484 |
|
||
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | -0.009562 |
|
||
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | 0.003098 |
|
||
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.004684 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | 0.013988 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.014309 |
|
||
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | -0.009562 |
|
||
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.006308 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.011574 |
|
||
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004558 |
|
||
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | -0.003098 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.008514 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.011574 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004588 |
|
||
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.004015 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004366 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.010931 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012824 |
|
||
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003679 |
|
||
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.003953 |
|
||
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.003397 |
|
||
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.006890 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.006265 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.006027 |
|
||
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.009415 |
|
||
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.006586 |
|
||
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004375 |
|
||
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004490 |
|
||
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006528 |
|
||
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003879 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.005987 |
|
||
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.004524 |
|
||
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003471 |
|
||
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003911 |
|
||
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005091 |
|
||
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.004524 |
|
||
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003471 |
|
||
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003911 |
|
||
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.004015 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004366 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.010931 |
|
||
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.006586 |
|
||
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004375 |
|
||
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.003397 |
|
||
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.006890 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.006265 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.006027 |
|
||
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.009415 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012824 |
|
||
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003679 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005091 |
|
||
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.003953 |
|
||
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003879 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.005987 |
|
||
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004490 |
|
||
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006528 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.199399
|
||
|
||
|
||
Printed all double excitations greater than 0.003098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0953 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1229 % / 0.7818 %
|
||
|
||
||T1||/||T2|| : 10.4658
|
||
|
||
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 | 15 | | 0.701165 |
|
||
| 3 2 | 1 2 | 9 | | -0.701165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.030441 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.199093
|
||
|
||
|
||
Printed all double excitations greater than 0.019023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9935 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4807 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0626 % / 0.4568 %
|
||
|
||
||T1||/||T2|| : 13.8401
|
||
|
||
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 | 16 | | 0.695484 |
|
||
| 3 2 | 2 2 | 10 | | 0.695484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.016543 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.016543 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.199480
|
||
|
||
|
||
Printed all double excitations greater than 0.014413
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 52
|
||
Number of t2 amplitudes : 2653
|
||
Total number of amplitudes in ccsd : 2705
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -458.1881782812104689
|
||
Iter. 1: Coupled cluster CC3 energy : -458.1902877844320301
|
||
Iter. 2: Coupled cluster CC3 energy : -458.1904149674899713
|
||
Iter. 3: Coupled cluster CC3 energy : -458.1904347868423315
|
||
Iter. 4: Coupled cluster CC3 energy : -458.1904345310592248
|
||
Iter. 5: Coupled cluster CC3 energy : -458.1904346332470368
|
||
Iter. 6: Coupled cluster CC3 energy : -458.1904346294910511
|
||
|
||
CC3 energy converged to within 0.10D-07 is -458.190434629491
|
||
Final 2-norm of the CC vector function: 1.64248177D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -458.0196401637
|
||
|
||
Total RSTAR energy: -458.1881782812
|
||
|
||
Total CC3 energy: -458.1904346295
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 2705
|
||
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= 0.842081
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6003257610 16.3356949343
|
||
2 0.8103134617 22.0497509360
|
||
3 0.8397707030 22.8513232471
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -457.590108868470452
|
||
@@ 1 2 -457.380121167820448
|
||
@@ 1 3 -457.350663926507934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5589 %
|
||
|
||
Double Excitation Contribution : 5.4411 %
|
||
|
||
||T1||/||T2|| : 4.1688
|
||
|
||
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 | 33 | | 0.969314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.090121 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.060427 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.070898 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.060427 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.070898 |
|
||
| 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | -0.047751 |
|
||
| 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.047751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.194483
|
||
|
||
Printed all double excitations greater than 0.046652
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4956 %
|
||
|
||
Double Excitation Contribution : 4.5044 %
|
||
|
||
||T1||/||T2|| : 4.6044
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.884574 |
|
||
| 2 2 | 1 2 | 44 | | 0.258485 |
|
||
| 3 3 | 1 2 | 50 | | 0.258485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.084306 |
|
||
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.048371 |
|
||
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | 0.045421 |
|
||
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | -0.045421 |
|
||
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.048371 |
|
||
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | -0.045421 |
|
||
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.045421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.195444
|
||
|
||
Printed all double excitations greater than 0.042447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1661 %
|
||
|
||
Double Excitation Contribution : 2.8339 %
|
||
|
||
||T1||/||T2|| : 5.8555
|
||
|
||
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 | 44 | | -0.695255 |
|
||
| 3 3 | 1 2 | 50 | | 0.695255 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.034349 |
|
||
| 1 1 2 2 | 3 1 2 2 | 26 24 | 1727 | -0.037049 |
|
||
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.034349 |
|
||
| 1 1 3 3 | 3 1 2 2 | 28 26 | 2343 | 0.037049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.197146
|
||
|
||
Printed all double excitations greater than 0.033669
|
||
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= 0.839771
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.600326 16.335700
|
||
2 0.810314 22.049777
|
||
3 0.839773 22.851378
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -457.350661932016749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5589 %
|
||
|
||
Double Excitation Contribution : 5.4411 %
|
||
|
||
||T1||/||T2|| : 4.1688
|
||
|
||
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 | 33 | | 0.969314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.090121 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.060427 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.070898 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.060427 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.070898 |
|
||
| 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | -0.047751 |
|
||
| 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.047751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.194483
|
||
|
||
Printed all double excitations greater than 0.046652
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4956 %
|
||
|
||
Double Excitation Contribution : 4.5044 %
|
||
|
||
||T1||/||T2|| : 4.6044
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.884574 |
|
||
| 2 2 | 1 2 | 44 | | 0.258485 |
|
||
| 3 3 | 1 2 | 50 | | 0.258485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.084306 |
|
||
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.048371 |
|
||
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | 0.045421 |
|
||
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | -0.045421 |
|
||
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.048371 |
|
||
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | -0.045421 |
|
||
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.045421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.195444
|
||
|
||
Printed all double excitations greater than 0.042447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1661 %
|
||
|
||
Double Excitation Contribution : 2.8339 %
|
||
|
||
||T1||/||T2|| : 5.8555
|
||
|
||
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 | 44 | | -0.695255 |
|
||
| 3 3 | 1 2 | 50 | | 0.695255 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.034349 |
|
||
| 1 1 2 2 | 3 1 2 2 | 26 24 | 1727 | -0.037049 |
|
||
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.034349 |
|
||
| 1 1 3 3 | 3 1 2 2 | 28 26 | 2343 | 0.037049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.197146
|
||
|
||
Printed all double excitations greater than 0.033669
|
||
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= 0.810314
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.600340 16.336091
|
||
2 0.810331 22.050241
|
||
|
||
Converged root to diff. -0.000017 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -457.380103167584878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3361 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5651 %
|
||
|
||
Double Excitation Contribution : 5.4349 %
|
||
|
||
||T1||/||T2|| : 4.1713
|
||
|
||
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 | 33 | | 0.969346 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.090065 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.060369 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.070860 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.060369 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.070860 |
|
||
| 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | -0.047728 |
|
||
| 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.047728 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.194489
|
||
|
||
Printed all double excitations greater than 0.046626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0502 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4987 %
|
||
|
||
Double Excitation Contribution : 4.5013 %
|
||
|
||
||T1||/||T2|| : 4.6060
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.884601 |
|
||
| 2 2 | 1 2 | 44 | | 0.258472 |
|
||
| 3 3 | 1 2 | 50 | | 0.258472 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.084279 |
|
||
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.048355 |
|
||
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | 0.045407 |
|
||
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | -0.045407 |
|
||
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.048355 |
|
||
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | -0.045407 |
|
||
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.045407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
Printed all single excitations greater than 0.195447
|
||
|
||
Printed all double excitations greater than 0.042433
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.600340
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.600423 16.338336
|
||
|
||
Converged root to diff. -0.000082 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -457.590011829174330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6063 %
|
||
|
||
Double Excitation Contribution : 5.3937 %
|
||
|
||
||T1||/||T2|| : 4.1881
|
||
|
||
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 | 33 | | 0.969558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.089713 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.059981 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.070602 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.059981 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.070602 |
|
||
| 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | -0.047551 |
|
||
| 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.047551 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
Printed all single excitations greater than 0.194532
|
||
|
||
Printed all double excitations greater than 0.046448
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5358
|
||
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= 0.777676
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5856985618 15.9376685951
|
||
2 0.7261638310 19.7599230059
|
||
3 0.7765417538 21.1307760177
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -457.604736067738656
|
||
@@ 1 2 -457.464270798446250
|
||
@@ 1 3 -457.413892875693989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5413 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2426 % / 1.2161 %
|
||
|
||
||T1||/||T2|| : 8.2192
|
||
|
||
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 | 33 | | 0.979189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.040423 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.031075 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.035128 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.031075 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.035128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.198536
|
||
|
||
|
||
Printed all double excitations greater than 0.024155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3829 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1192 % / 0.4979 %
|
||
|
||
||T1||/||T2|| : 12.6907
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.823800 |
|
||
| 2 2 | 1 2 | 44 | | -0.367875 |
|
||
| 3 3 | 1 2 | 50 | | -0.367875 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.018658 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.017419 |
|
||
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.016266 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.017419 |
|
||
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.016266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.199382
|
||
|
||
|
||
Printed all double excitations greater than 0.015711
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1308 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3062 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1237 % / 0.5701 %
|
||
|
||
||T1||/||T2|| : 11.9636
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.498863 |
|
||
| 2 2 | 1 2 | 44 | | 0.588485 |
|
||
| 3 3 | 1 2 | 50 | | 0.588481 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.006711 |
|
||
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.006347 |
|
||
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.010057 |
|
||
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | -0.008949 |
|
||
| 1 1 1 1 | 1 3 5 4 | 33 27 | (-) 555 | -0.004084 |
|
||
| 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.004184 |
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.013042 |
|
||
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005995 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003705 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.006561 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.007734 |
|
||
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | 0.003831 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.005306 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.007393 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005348 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.004230 |
|
||
| 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.005087 |
|
||
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.012365 |
|
||
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006721 |
|
||
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.012412 |
|
||
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | 0.003870 |
|
||
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | -0.008201 |
|
||
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | 0.006292 |
|
||
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | -0.005482 |
|
||
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | 0.003459 |
|
||
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | 0.006306 |
|
||
| 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.004244 |
|
||
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005995 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003705 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.006561 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.007734 |
|
||
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | -0.003831 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.005306 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.007392 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005348 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.004230 |
|
||
| 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.005087 |
|
||
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.012365 |
|
||
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006721 |
|
||
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.012412 |
|
||
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | 0.003870 |
|
||
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | -0.008201 |
|
||
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | 0.006292 |
|
||
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | 0.005482 |
|
||
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | -0.003459 |
|
||
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | 0.006306 |
|
||
| 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.004244 |
|
||
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.012398 |
|
||
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.003672 |
|
||
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.003672 |
|
||
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.005196 |
|
||
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.007099 |
|
||
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.004604 |
|
||
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.011034 |
|
||
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.007345 |
|
||
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | 0.005963 |
|
||
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.011881 |
|
||
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | -0.005064 |
|
||
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.005862 |
|
||
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.008391 |
|
||
| 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | -0.007852 |
|
||
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | 0.011824 |
|
||
| 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.003341 |
|
||
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.008391 |
|
||
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.013657 |
|
||
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | 0.005643 |
|
||
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | -0.004745 |
|
||
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | 0.003831 |
|
||
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.011881 |
|
||
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | -0.005482 |
|
||
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | -0.011824 |
|
||
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | 0.003459 |
|
||
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | 0.004745 |
|
||
| 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.006894 |
|
||
| 1 1 2 2 | 3 1 2 2 | 26 24 | (-) 1727 | 0.004423 |
|
||
| 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | -0.007013 |
|
||
| 1 1 2 2 | 3 2 2 2 | 26 25 | (-) 1728 | -0.003467 |
|
||
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | 0.010248 |
|
||
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.004034 |
|
||
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.007013 |
|
||
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | -0.010248 |
|
||
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.009899 |
|
||
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.004034 |
|
||
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.007099 |
|
||
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.004604 |
|
||
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.011034 |
|
||
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | 0.003831 |
|
||
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.011881 |
|
||
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | -0.005482 |
|
||
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | -0.011824 |
|
||
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | 0.003459 |
|
||
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | 0.004745 |
|
||
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.007345 |
|
||
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | 0.005963 |
|
||
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.011881 |
|
||
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | -0.005064 |
|
||
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.005862 |
|
||
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.008391 |
|
||
| 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | -0.007852 |
|
||
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | -0.011824 |
|
||
| 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.003341 |
|
||
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.008391 |
|
||
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.013657 |
|
||
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | 0.005643 |
|
||
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | 0.004745 |
|
||
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.007013 |
|
||
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | 0.010248 |
|
||
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.004034 |
|
||
| 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.006894 |
|
||
| 1 1 3 3 | 3 1 2 2 | 28 26 | (-) 2343 | 0.004423 |
|
||
| 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | 0.007013 |
|
||
| 1 1 3 3 | 3 2 2 2 | 28 27 | (-) 2344 | -0.003467 |
|
||
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | -0.010248 |
|
||
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.004034 |
|
||
| 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.004184 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.199305
|
||
|
||
|
||
Printed all double excitations greater than 0.003332
|
||
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= 0.776542
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.585698 15.937646
|
||
2 0.726164 19.759932
|
||
3 0.776542 21.130784
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -457.413892575016916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5413 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2426 % / 1.2161 %
|
||
|
||
||T1||/||T2|| : 8.2192
|
||
|
||
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 | 33 | | 0.979189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.040423 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.031075 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.035128 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.031075 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.035128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.198536
|
||
|
||
|
||
Printed all double excitations greater than 0.024155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3829 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1192 % / 0.4979 %
|
||
|
||
||T1||/||T2|| : 12.6907
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.823802 |
|
||
| 2 2 | 1 2 | 44 | | -0.367872 |
|
||
| 3 3 | 1 2 | 50 | | -0.367872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.018658 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.017419 |
|
||
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.016266 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.017419 |
|
||
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.016266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.199382
|
||
|
||
|
||
Printed all double excitations greater than 0.015711
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1308 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3062 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1237 % / 0.5701 %
|
||
|
||
||T1||/||T2|| : 11.9636
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.498860 |
|
||
| 2 2 | 1 2 | 44 | | 0.588487 |
|
||
| 3 3 | 1 2 | 50 | | 0.588483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.006711 |
|
||
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.006347 |
|
||
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.010057 |
|
||
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | -0.008949 |
|
||
| 1 1 1 1 | 1 3 5 4 | 33 27 | (-) 555 | -0.004084 |
|
||
| 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.004184 |
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.013042 |
|
||
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005995 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003705 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.006561 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.007734 |
|
||
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | 0.003831 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.005306 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.007392 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005348 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.004230 |
|
||
| 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.005087 |
|
||
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.012365 |
|
||
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006721 |
|
||
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.012412 |
|
||
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | 0.003870 |
|
||
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | -0.008201 |
|
||
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | 0.006292 |
|
||
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | -0.005482 |
|
||
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | 0.003459 |
|
||
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | 0.006306 |
|
||
| 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.004244 |
|
||
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005995 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003705 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.006561 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.007734 |
|
||
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | -0.003831 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.005306 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.007392 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005348 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.004230 |
|
||
| 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.005087 |
|
||
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.012365 |
|
||
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006721 |
|
||
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.012412 |
|
||
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | 0.003870 |
|
||
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | -0.008201 |
|
||
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | 0.006292 |
|
||
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | 0.005482 |
|
||
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | -0.003459 |
|
||
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | 0.006306 |
|
||
| 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.004244 |
|
||
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.012398 |
|
||
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.003672 |
|
||
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.003672 |
|
||
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.005196 |
|
||
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.007099 |
|
||
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.004604 |
|
||
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.011034 |
|
||
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.007345 |
|
||
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | 0.005964 |
|
||
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.011881 |
|
||
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | -0.005064 |
|
||
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.005862 |
|
||
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.008391 |
|
||
| 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | -0.007852 |
|
||
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | 0.011824 |
|
||
| 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.003341 |
|
||
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.008391 |
|
||
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.013657 |
|
||
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | 0.005643 |
|
||
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | -0.004745 |
|
||
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | 0.003831 |
|
||
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.011881 |
|
||
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | -0.005482 |
|
||
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | -0.011824 |
|
||
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | 0.003459 |
|
||
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | 0.004745 |
|
||
| 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.006894 |
|
||
| 1 1 2 2 | 3 1 2 2 | 26 24 | (-) 1727 | 0.004423 |
|
||
| 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | -0.007013 |
|
||
| 1 1 2 2 | 3 2 2 2 | 26 25 | (-) 1728 | -0.003467 |
|
||
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | 0.010248 |
|
||
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.004034 |
|
||
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.007013 |
|
||
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | -0.010248 |
|
||
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.009899 |
|
||
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.004034 |
|
||
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.007099 |
|
||
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.004604 |
|
||
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.011034 |
|
||
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | 0.003831 |
|
||
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.011881 |
|
||
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | -0.005482 |
|
||
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | -0.011824 |
|
||
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | 0.003459 |
|
||
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | 0.004745 |
|
||
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.007345 |
|
||
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | 0.005963 |
|
||
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.011881 |
|
||
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | -0.005064 |
|
||
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.005862 |
|
||
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.008391 |
|
||
| 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | -0.007852 |
|
||
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | -0.011824 |
|
||
| 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.003341 |
|
||
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.008391 |
|
||
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.013657 |
|
||
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | 0.005643 |
|
||
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | 0.004745 |
|
||
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.007013 |
|
||
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | 0.010248 |
|
||
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.004034 |
|
||
| 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.006894 |
|
||
| 1 1 3 3 | 3 1 2 2 | 28 26 | (-) 2343 | 0.004423 |
|
||
| 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | 0.007013 |
|
||
| 1 1 3 3 | 3 2 2 2 | 28 27 | (-) 2344 | -0.003467 |
|
||
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | -0.010248 |
|
||
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.004034 |
|
||
| 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.004184 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.199305
|
||
|
||
|
||
Printed all double excitations greater than 0.003332
|
||
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= 0.726164
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.585713 15.938066
|
||
2 0.726179 19.760325
|
||
|
||
Converged root to diff. -0.000014 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -457.464256040180771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9381 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5439 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2421 % / 1.2140 %
|
||
|
||
||T1||/||T2|| : 8.2265
|
||
|
||
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 | 33 | | 0.979206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.040386 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.031031 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.035102 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.031031 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.035102 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.198539
|
||
|
||
|
||
Printed all double excitations greater than 0.024134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7603 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3829 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1192 % / 0.4979 %
|
||
|
||
||T1||/||T2|| : 12.6907
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.823801 |
|
||
| 2 2 | 1 2 | 44 | | -0.367873 |
|
||
| 3 3 | 1 2 | 50 | | -0.367873 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.018658 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.017419 |
|
||
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.016266 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.017419 |
|
||
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.016266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.199382
|
||
|
||
|
||
Printed all double excitations greater than 0.015711
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.585713
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.585757 15.939258
|
||
|
||
Converged root to diff. -0.000044 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -457.604677659149957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9393 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5514 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2408 % / 1.2078 %
|
||
|
||
||T1||/||T2|| : 8.2480
|
||
|
||
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 | 33 | | 0.979247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.040276 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.030901 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.035017 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.030901 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.035017 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.198546
|
||
|
||
|
||
Printed all double excitations greater than 0.024072
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
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= 0.883438
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4318793538 11.7520350286
|
||
2 0.6482285476 17.6391960660
|
||
3 0.8821458469 24.0044095680
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -457.758555275691833
|
||
@@ 2 2 -457.542206081841357
|
||
@@ 2 3 -457.308288782634293
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8321 %
|
||
|
||
Double Excitation Contribution : 3.1679 %
|
||
|
||
||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 | 1 2 | 24 | | 0.980877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.086045 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.060007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.196807
|
||
|
||
Printed all double excitations greater than 0.035597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3566 %
|
||
|
||
Double Excitation Contribution : 2.6434 %
|
||
|
||
||T1||/||T2|| : 6.0687
|
||
|
||
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 | 25 | | 0.972499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.043571 |
|
||
| 1 1 2 1 | 2 6 1 3 | 17 22 | 710 | -0.033329 |
|
||
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.050221 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.051230 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.033420 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.033420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.197339
|
||
|
||
Printed all double excitations greater than 0.032517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9908 %
|
||
|
||
Double Excitation Contribution : 4.0092 %
|
||
|
||
||T1||/||T2|| : 4.8931
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.960146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.042691 |
|
||
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.047619 |
|
||
| 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.071468 |
|
||
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.041720 |
|
||
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.043564 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
Printed all single excitations greater than 0.195950
|
||
|
||
Printed all double excitations greater than 0.040046
|
||
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= 0.882146
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.431880 11.752045
|
||
2 0.648230 17.639223
|
||
3 0.882146 24.004425
|
||
|
||
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 -457.308288224152477
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8321 %
|
||
|
||
Double Excitation Contribution : 3.1679 %
|
||
|
||
||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 | 1 2 | 24 | | 0.980877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.086045 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.060007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.196807
|
||
|
||
Printed all double excitations greater than 0.035597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3566 %
|
||
|
||
Double Excitation Contribution : 2.6434 %
|
||
|
||
||T1||/||T2|| : 6.0687
|
||
|
||
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 | 25 | | 0.972499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.043571 |
|
||
| 1 1 2 1 | 2 6 1 3 | 17 22 | 710 | -0.033329 |
|
||
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.050221 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.051230 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.033420 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.033420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.197339
|
||
|
||
Printed all double excitations greater than 0.032517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9908 %
|
||
|
||
Double Excitation Contribution : 4.0092 %
|
||
|
||
||T1||/||T2|| : 4.8931
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.960147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.042691 |
|
||
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.047619 |
|
||
| 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.071468 |
|
||
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.041720 |
|
||
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.043564 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
Printed all single excitations greater than 0.195950
|
||
|
||
Printed all double excitations greater than 0.040046
|
||
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= 0.648230
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.431983 11.754845
|
||
2 0.648405 17.644009
|
||
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= 0.648405
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.431983 11.754843
|
||
2 0.648405 17.644006
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -457.542029337241843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8552 %
|
||
|
||
Double Excitation Contribution : 3.1448 %
|
||
|
||
||T1||/||T2|| : 5.5496
|
||
|
||
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 | 24 | | 0.981001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.085639 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.059619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.196830
|
||
|
||
Printed all double excitations greater than 0.035467
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6440 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3679 %
|
||
|
||
Double Excitation Contribution : 2.6321 %
|
||
|
||
||T1||/||T2|| : 6.0821
|
||
|
||
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 | 25 | | 0.972566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.043501 |
|
||
| 1 1 2 1 | 2 6 1 3 | 17 22 | 710 | -0.033272 |
|
||
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.050105 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.051022 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.033385 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.033385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.197350
|
||
|
||
Printed all double excitations greater than 0.032448
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.431983
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.432069 11.757197
|
||
|
||
Converged root to diff. -0.000086 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -457.758365584034436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8734 %
|
||
|
||
Double Excitation Contribution : 3.1266 %
|
||
|
||
||T1||/||T2|| : 5.5663
|
||
|
||
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 | 24 | | 0.981096 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.085316 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.059315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
Printed all single excitations greater than 0.196849
|
||
|
||
Printed all double excitations greater than 0.035364
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
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= 0.850138
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4166567312 11.3378063972
|
||
2 0.5991023833 16.3024051320
|
||
3 0.8492193695 23.1084345433
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -457.773777898259425
|
||
@@ 2 2 -457.591332246230706
|
||
@@ 2 3 -457.341215259942032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1376 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1807 % / 0.6817 %
|
||
|
||
||T1||/||T2|| : 10.7215
|
||
|
||
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 | 24 | | 0.989414 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032870 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020338 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.030919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.199136
|
||
|
||
|
||
Printed all double excitations greater than 0.018574
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3024 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4484 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0776 % / 0.4740 %
|
||
|
||
||T1||/||T2|| : 13.4274
|
||
|
||
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 | 25 | | 0.966747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.022483 |
|
||
| 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | -0.015696 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.017128 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.017128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
|
||
Printed all single excitations greater than 0.199448
|
||
|
||
|
||
Printed all double excitations greater than 0.014854
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1084 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0179 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1391 % / 0.8430 %
|
||
|
||
||T1||/||T2|| : 10.0411
|
||
|
||
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 | 25 | | 0.204083 |
|
||
| 1 2 | 3 2 | 26 | | 0.949686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.021650 |
|
||
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.027330 |
|
||
| 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.028232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
|
||
Printed all single excitations greater than 0.199015
|
||
|
||
|
||
Printed all double excitations greater than 0.019820
|
||
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= 0.849219
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.416657 11.337802
|
||
2 0.599103 16.302418
|
||
3 0.849219 23.108435
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -457.341215251578944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1376 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1807 % / 0.6817 %
|
||
|
||
||T1||/||T2|| : 10.7215
|
||
|
||
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 | 24 | | 0.989414 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032870 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020338 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.030919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.199136
|
||
|
||
|
||
Printed all double excitations greater than 0.018574
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3024 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4484 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0776 % / 0.4739 %
|
||
|
||
||T1||/||T2|| : 13.4274
|
||
|
||
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 | 25 | | 0.966748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.022483 |
|
||
| 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | -0.015696 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.017128 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.017128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
|
||
Printed all single excitations greater than 0.199448
|
||
|
||
|
||
Printed all double excitations greater than 0.014854
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1084 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0179 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1391 % / 0.8430 %
|
||
|
||
||T1||/||T2|| : 10.0412
|
||
|
||
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 | 25 | | 0.204082 |
|
||
| 1 2 | 3 2 | 26 | | 0.949686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.021650 |
|
||
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.027330 |
|
||
| 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.028232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
|
||
Printed all single excitations greater than 0.199015
|
||
|
||
|
||
Printed all double excitations greater than 0.019820
|
||
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= 0.599103
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.416754 11.340449
|
||
2 0.599267 16.306893
|
||
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= 0.599267
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.416754 11.340450
|
||
2 0.599267 16.306891
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -457.591167388571307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1442 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1792 % / 0.6766 %
|
||
|
||
||T1||/||T2|| : 10.7634
|
||
|
||
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 | 24 | | 0.989458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032707 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020178 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.030720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.199142
|
||
|
||
|
||
Printed all double excitations greater than 0.018502
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3069 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4506 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0773 % / 0.4721 %
|
||
|
||
||T1||/||T2|| : 13.4539
|
||
|
||
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 | 25 | | 0.966781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.022423 |
|
||
| 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | -0.015670 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.017108 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.017108 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.199450
|
||
|
||
|
||
Printed all double excitations greater than 0.014825
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.416754
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.416820 11.342260
|
||
|
||
Converged root to diff. -0.000067 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -457.773614240166182
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1483 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1783 % / 0.6734 %
|
||
|
||
||T1||/||T2|| : 10.7894
|
||
|
||
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 | 24 | | 0.989483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032612 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020088 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.030607 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.199146
|
||
|
||
|
||
Printed all double excitations greater than 0.018458
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
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= 0.883438
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4318793538 11.7520350286
|
||
2 0.6482285476 17.6391960660
|
||
3 0.8821458469 24.0044095680
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -457.758555275691833
|
||
@@ 3 2 -457.542206081841357
|
||
@@ 3 3 -457.308288782634349
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8321 %
|
||
|
||
Double Excitation Contribution : 3.1679 %
|
||
|
||
||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 | 1 2 | 26 | | 0.980877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.060007 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.086045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.196807
|
||
|
||
Printed all double excitations greater than 0.035597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3566 %
|
||
|
||
Double Excitation Contribution : 2.6434 %
|
||
|
||
||T1||/||T2|| : 6.0687
|
||
|
||
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 | 27 | | 0.972499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 1 6 2 3 | 17 22 | 710 | -0.033329 |
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.033420 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.043571 |
|
||
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.050221 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.051230 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.033420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.197339
|
||
|
||
Printed all double excitations greater than 0.032517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9908 %
|
||
|
||
Double Excitation Contribution : 4.0092 %
|
||
|
||
||T1||/||T2|| : 4.8931
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.960146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.041720 |
|
||
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.043564 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.042691 |
|
||
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.047619 |
|
||
| 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | -0.071468 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
Printed all single excitations greater than 0.195950
|
||
|
||
Printed all double excitations greater than 0.040046
|
||
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= 0.882146
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.431880 11.752045
|
||
2 0.648230 17.639223
|
||
3 0.882146 24.004425
|
||
|
||
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 -457.308288224152477
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8321 %
|
||
|
||
Double Excitation Contribution : 3.1679 %
|
||
|
||
||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 | 1 2 | 26 | | 0.980877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.060007 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.086045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.196807
|
||
|
||
Printed all double excitations greater than 0.035597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3566 %
|
||
|
||
Double Excitation Contribution : 2.6434 %
|
||
|
||
||T1||/||T2|| : 6.0687
|
||
|
||
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 | 27 | | 0.972499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 1 6 2 3 | 17 22 | 710 | -0.033329 |
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.033420 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.043571 |
|
||
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.050221 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.051230 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.033420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.197339
|
||
|
||
Printed all double excitations greater than 0.032517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9908 %
|
||
|
||
Double Excitation Contribution : 4.0092 %
|
||
|
||
||T1||/||T2|| : 4.8931
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.960147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.041720 |
|
||
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.043564 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.042691 |
|
||
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.047619 |
|
||
| 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | -0.071468 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
Printed all single excitations greater than 0.195950
|
||
|
||
Printed all double excitations greater than 0.040046
|
||
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= 0.648230
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.431983 11.754845
|
||
2 0.648405 17.644009
|
||
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= 0.648405
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.431983 11.754843
|
||
2 0.648405 17.644006
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -457.542029337241843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8552 %
|
||
|
||
Double Excitation Contribution : 3.1448 %
|
||
|
||
||T1||/||T2|| : 5.5496
|
||
|
||
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 | 26 | | 0.981001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.059619 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.085639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.196830
|
||
|
||
Printed all double excitations greater than 0.035467
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6440 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3679 %
|
||
|
||
Double Excitation Contribution : 2.6321 %
|
||
|
||
||T1||/||T2|| : 6.0821
|
||
|
||
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 | 27 | | 0.972566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 1 6 2 3 | 17 22 | 710 | -0.033272 |
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.033385 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.043501 |
|
||
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.050105 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.051022 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.033385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.197350
|
||
|
||
Printed all double excitations greater than 0.032448
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.431983
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.432069 11.757197
|
||
|
||
Converged root to diff. -0.000086 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -457.758365584034436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8734 %
|
||
|
||
Double Excitation Contribution : 3.1266 %
|
||
|
||
||T1||/||T2|| : 5.5663
|
||
|
||
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 | 26 | | 0.981096 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.059315 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.085316 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
Printed all single excitations greater than 0.196849
|
||
|
||
Printed all double excitations greater than 0.035364
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
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= 0.850138
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4166567312 11.3378063972
|
||
2 0.5991023833 16.3024051320
|
||
3 0.8492193695 23.1084345433
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -457.773777898259425
|
||
@@ 3 2 -457.591332246230706
|
||
@@ 3 3 -457.341215259942032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1376 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1807 % / 0.6817 %
|
||
|
||
||T1||/||T2|| : 10.7215
|
||
|
||
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 | 26 | | 0.989414 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.030919 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032870 |
|
||
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020338 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.199136
|
||
|
||
|
||
Printed all double excitations greater than 0.018574
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3024 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4484 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0776 % / 0.4740 %
|
||
|
||
||T1||/||T2|| : 13.4274
|
||
|
||
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 | 27 | | 0.966747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | -0.015696 |
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.017128 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.022483 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.017128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
|
||
Printed all single excitations greater than 0.199448
|
||
|
||
|
||
Printed all double excitations greater than 0.014854
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1084 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0179 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1391 % / 0.8430 %
|
||
|
||
||T1||/||T2|| : 10.0411
|
||
|
||
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 | 27 | | 0.204083 |
|
||
| 1 3 | 3 2 | 28 | | 0.949686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.021650 |
|
||
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.027330 |
|
||
| 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | 0.028232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
|
||
Printed all single excitations greater than 0.199015
|
||
|
||
|
||
Printed all double excitations greater than 0.019820
|
||
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= 0.849219
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.416657 11.337802
|
||
2 0.599103 16.302418
|
||
3 0.849219 23.108435
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -457.341215251578944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1376 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1807 % / 0.6817 %
|
||
|
||
||T1||/||T2|| : 10.7215
|
||
|
||
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 | 26 | | 0.989414 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.030919 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032870 |
|
||
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020338 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.199136
|
||
|
||
|
||
Printed all double excitations greater than 0.018574
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3024 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4484 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0776 % / 0.4739 %
|
||
|
||
||T1||/||T2|| : 13.4274
|
||
|
||
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 | 27 | | 0.966748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | -0.015696 |
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.017128 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.022483 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.017128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
|
||
Printed all single excitations greater than 0.199448
|
||
|
||
|
||
Printed all double excitations greater than 0.014854
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1084 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0179 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1391 % / 0.8430 %
|
||
|
||
||T1||/||T2|| : 10.0412
|
||
|
||
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 | 27 | | 0.204082 |
|
||
| 1 3 | 3 2 | 28 | | 0.949686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.021650 |
|
||
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.027330 |
|
||
| 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | 0.028232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
|
||
Printed all single excitations greater than 0.199015
|
||
|
||
|
||
Printed all double excitations greater than 0.019820
|
||
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= 0.599103
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.416754 11.340449
|
||
2 0.599267 16.306893
|
||
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= 0.599267
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.416754 11.340450
|
||
2 0.599267 16.306891
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -457.591167388571307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1442 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1792 % / 0.6766 %
|
||
|
||
||T1||/||T2|| : 10.7634
|
||
|
||
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 | 26 | | 0.989458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.030720 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032707 |
|
||
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.199142
|
||
|
||
|
||
Printed all double excitations greater than 0.018502
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3069 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4506 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0773 % / 0.4721 %
|
||
|
||
||T1||/||T2|| : 13.4539
|
||
|
||
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 | 27 | | 0.966781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | -0.015670 |
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.017108 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.022423 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.017108 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.199450
|
||
|
||
|
||
Printed all double excitations greater than 0.014825
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.416754
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.416820 11.342260
|
||
|
||
Converged root to diff. -0.000067 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -457.773614240166182
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1483 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1783 % / 0.6734 %
|
||
|
||
||T1||/||T2|| : 10.7894
|
||
|
||
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 | 26 | | 0.989483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.030607 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032612 |
|
||
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020088 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.199146
|
||
|
||
|
||
Printed all double excitations greater than 0.018458
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1990
|
||
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= 0.959961
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8391089571 22.8333162248
|
||
2 0.8396448109 22.8478975480
|
||
3 0.9581462050 26.0724845130
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -457.351325672423513
|
||
@@ 4 2 -457.350789818640237
|
||
@@ 4 3 -457.232288424513115
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1565 %
|
||
|
||
Double Excitation Contribution : 2.8435 %
|
||
|
||
||T1||/||T2|| : 5.8453
|
||
|
||
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 | 15 | | -0.693782 |
|
||
| 3 2 | 1 2 | 9 | | 0.693782 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007762 |
|
||
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.020105 |
|
||
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007762 |
|
||
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.010138 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.010138 |
|
||
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.024553 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.020105 |
|
||
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.024553 |
|
||
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.014866 |
|
||
| 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | 0.009419 |
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.030794 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.030794 |
|
||
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007340 |
|
||
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.013191 |
|
||
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.021599 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.021599 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014891 |
|
||
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.009301 |
|
||
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.010743 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.030794 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.021599 |
|
||
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.007340 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014891 |
|
||
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.014866 |
|
||
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.013191 |
|
||
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.009301 |
|
||
| 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | -0.009419 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.030794 |
|
||
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.021599 |
|
||
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.010743 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.030066 |
|
||
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | -0.020075 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.023929 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018291 |
|
||
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | -0.009597 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.030066 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.030066 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018291 |
|
||
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | -0.020075 |
|
||
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | 0.020075 |
|
||
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | 0.009597 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.030066 |
|
||
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | -0.020075 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.023929 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.023929 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.023929 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | 0.022185 |
|
||
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.019531 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | -0.022185 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.025153 |
|
||
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.010341 |
|
||
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.006879 |
|
||
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.012660 |
|
||
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.014496 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.010650 |
|
||
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.019531 |
|
||
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.025153 |
|
||
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007420 |
|
||
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007555 |
|
||
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.007827 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.012660 |
|
||
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | -0.022185 |
|
||
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.019531 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.022185 |
|
||
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.025153 |
|
||
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007420 |
|
||
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.014496 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.010650 |
|
||
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.019531 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.025153 |
|
||
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.010341 |
|
||
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.006879 |
|
||
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.007827 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.012660 |
|
||
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007555 |
|
||
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.012660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
Printed all single excitations greater than 0.197136
|
||
|
||
Printed all double excitations greater than 0.006745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5907 %
|
||
|
||
Double Excitation Contribution : 3.4093 %
|
||
|
||
||T1||/||T2|| : 5.3227
|
||
|
||
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 | 15 | | 0.693196 |
|
||
| 3 2 | 1 2 | 9 | | 0.693196 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.070107 |
|
||
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | 0.037272 |
|
||
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | 0.037272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.196561
|
||
|
||
Printed all double excitations greater than 0.036929
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2273 %
|
||
|
||
Double Excitation Contribution : 2.7727 %
|
||
|
||
||T1||/||T2|| : 5.9216
|
||
|
||
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 | 16 | | 0.694411 |
|
||
| 3 2 | 2 2 | 10 | | -0.694411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | -0.012972 |
|
||
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | 0.012972 |
|
||
| 3 2 1 1 | 2 2 5 4 | 14 11 | 344 | -0.009001 |
|
||
| 3 2 1 1 | 2 2 4 5 | 11 14 | 440 | 0.009001 |
|
||
| 1 2 3 1 | 8 2 1 4 | 25 11 | 355 | 0.015214 |
|
||
| 1 2 3 1 | 1 2 2 4 | 26 11 | 356 | -0.016048 |
|
||
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.032968 |
|
||
| 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | 0.009404 |
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.032968 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | -0.008057 |
|
||
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.011414 |
|
||
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.026906 |
|
||
| 1 2 3 1 | 2 2 2 5 | 27 14 | 456 | -0.030621 |
|
||
| 1 2 3 1 | 8 2 2 5 | 33 14 | 462 | 0.030621 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.032968 |
|
||
| 3 1 1 2 | 2 2 5 1 | 14 17 | 542 | -0.030621 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | 0.008057 |
|
||
| 3 1 1 2 | 2 4 4 2 | 11 27 | 869 | -0.015214 |
|
||
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.011414 |
|
||
| 3 1 1 2 | 2 5 4 2 | 11 28 | 902 | 0.016048 |
|
||
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.026906 |
|
||
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.032968 |
|
||
| 3 1 1 2 | 2 6 5 2 | 14 29 | 938 | -0.030621 |
|
||
| 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | -0.009404 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.015173 |
|
||
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.016297 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.007668 |
|
||
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | 0.013527 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.015173 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.015173 |
|
||
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.016297 |
|
||
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.016297 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.015173 |
|
||
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.016297 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.007668 |
|
||
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | 0.013527 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.007668 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.007668 |
|
||
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | 0.013527 |
|
||
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | -0.013527 |
|
||
| 4 1 1 1 | 1 5 3 2 | 3 13 | 1296 | -0.023842 |
|
||
| 4 1 1 1 | 1 8 4 2 | 4 16 | 1348 | 0.024440 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.010942 |
|
||
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.022614 |
|
||
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.011872 |
|
||
| 4 1 1 1 | 1 6 2 4 | 2 30 | 1584 | -0.012356 |
|
||
| 4 1 1 1 | 1 6 3 4 | 3 30 | 1585 | 0.023842 |
|
||
| 4 1 1 1 | 1 6 4 4 | 4 30 | 1586 | 0.007029 |
|
||
| 4 1 1 1 | 1 7 2 4 | 2 31 | 1601 | 0.008235 |
|
||
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.010505 |
|
||
| 4 1 1 1 | 1 7 4 4 | 4 31 | 1603 | -0.014806 |
|
||
| 4 1 1 1 | 1 2 4 5 | 4 34 | 1654 | -0.011562 |
|
||
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | -0.009539 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.008156 |
|
||
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.010942 |
|
||
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.008394 |
|
||
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | -0.009783 |
|
||
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.023559 |
|
||
| 3 1 2 1 | 3 6 2 4 | 11 30 | 1593 | -0.024440 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.010505 |
|
||
| 3 1 2 1 | 2 1 2 5 | 10 33 | 1643 | -0.011986 |
|
||
| 3 1 2 1 | 3 1 2 5 | 11 33 | 1644 | 0.013000 |
|
||
| 3 1 2 1 | 2 2 2 5 | 10 34 | 1660 | -0.020051 |
|
||
| 2 1 3 1 | 3 4 1 2 | 14 12 | 1290 | 0.023842 |
|
||
| 2 1 3 1 | 1 7 2 2 | 15 15 | 1342 | -0.024440 |
|
||
| 2 1 3 1 | 2 1 1 5 | 13 33 | 1646 | -0.007565 |
|
||
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.010942 |
|
||
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.008394 |
|
||
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | 0.009539 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.008156 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.010942 |
|
||
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.022614 |
|
||
| 4 3 1 3 | 1 3 2 2 | 2 52 | 1958 | 0.007565 |
|
||
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.011872 |
|
||
| 3 3 2 3 | 3 2 1 1 | 8 48 | 1896 | 0.012356 |
|
||
| 3 3 2 3 | 1 2 2 1 | 9 48 | 1897 | 0.023842 |
|
||
| 3 3 2 3 | 2 2 2 1 | 10 48 | 1898 | -0.007029 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.010505 |
|
||
| 3 3 2 3 | 2 3 2 2 | 10 52 | 1966 | 0.020051 |
|
||
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.009783 |
|
||
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.023559 |
|
||
| 2 3 3 3 | 3 2 2 1 | 17 48 | 1905 | -0.024440 |
|
||
| 2 3 3 3 | 3 3 1 1 | 14 49 | 1919 | -0.008235 |
|
||
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.010505 |
|
||
| 2 3 3 3 | 2 3 2 1 | 16 49 | 1921 | 0.014806 |
|
||
| 2 3 3 3 | 2 2 2 2 | 16 51 | 1955 | 0.011986 |
|
||
| 2 3 3 3 | 3 2 2 2 | 17 51 | 1956 | -0.013000 |
|
||
| 2 3 3 3 | 2 3 2 2 | 16 52 | 1972 | 0.011562 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
Printed all single excitations greater than 0.197208
|
||
|
||
Printed all double excitations greater than 0.006661
|
||
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= 0.958146
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.839110 22.833352
|
||
2 0.839647 22.847951
|
||
3 0.958148 26.072521
|
||
|
||
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 -457.232287074368401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1565 %
|
||
|
||
Double Excitation Contribution : 2.8435 %
|
||
|
||
||T1||/||T2|| : 5.8453
|
||
|
||
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 | 15 | | -0.693782 |
|
||
| 3 2 | 1 2 | 9 | | 0.693782 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007762 |
|
||
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.020105 |
|
||
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007762 |
|
||
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.010138 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.010138 |
|
||
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.024553 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.020105 |
|
||
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.024553 |
|
||
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.014866 |
|
||
| 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | 0.009419 |
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.030794 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.030794 |
|
||
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007340 |
|
||
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.013191 |
|
||
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.021599 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.021599 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014891 |
|
||
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.009301 |
|
||
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.010743 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.030794 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.021599 |
|
||
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.007340 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014891 |
|
||
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.014866 |
|
||
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.013191 |
|
||
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.009301 |
|
||
| 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | -0.009419 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.030794 |
|
||
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.021599 |
|
||
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.010743 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.030066 |
|
||
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | -0.020075 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.023929 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018291 |
|
||
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | -0.009597 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.030066 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.030066 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018291 |
|
||
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | -0.020075 |
|
||
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | 0.020075 |
|
||
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | 0.009597 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.030066 |
|
||
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | -0.020075 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.023929 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.023929 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.023929 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | 0.022185 |
|
||
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.019531 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | -0.022185 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.025153 |
|
||
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.010341 |
|
||
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.006879 |
|
||
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.012660 |
|
||
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.014496 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.010650 |
|
||
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.019531 |
|
||
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.025153 |
|
||
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007420 |
|
||
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007555 |
|
||
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.007827 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.012660 |
|
||
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | -0.022185 |
|
||
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.019531 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.022185 |
|
||
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.025153 |
|
||
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007420 |
|
||
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.014496 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.010650 |
|
||
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.019531 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.025153 |
|
||
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.010341 |
|
||
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.006879 |
|
||
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.007827 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.012660 |
|
||
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007555 |
|
||
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.012660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
Printed all single excitations greater than 0.197136
|
||
|
||
Printed all double excitations greater than 0.006745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5907 %
|
||
|
||
Double Excitation Contribution : 3.4093 %
|
||
|
||
||T1||/||T2|| : 5.3227
|
||
|
||
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 | 15 | | 0.693196 |
|
||
| 3 2 | 1 2 | 9 | | 0.693196 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.070107 |
|
||
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | 0.037272 |
|
||
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | 0.037272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.196561
|
||
|
||
Printed all double excitations greater than 0.036929
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2273 %
|
||
|
||
Double Excitation Contribution : 2.7727 %
|
||
|
||
||T1||/||T2|| : 5.9216
|
||
|
||
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 | 16 | | 0.694412 |
|
||
| 3 2 | 2 2 | 10 | | -0.694412 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | -0.012972 |
|
||
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | 0.012972 |
|
||
| 3 2 1 1 | 2 2 5 4 | 14 11 | 344 | -0.009001 |
|
||
| 3 2 1 1 | 2 2 4 5 | 11 14 | 440 | 0.009001 |
|
||
| 1 2 3 1 | 8 2 1 4 | 25 11 | 355 | 0.015214 |
|
||
| 1 2 3 1 | 1 2 2 4 | 26 11 | 356 | -0.016048 |
|
||
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.032968 |
|
||
| 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | 0.009404 |
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.032968 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | -0.008057 |
|
||
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.011414 |
|
||
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.026906 |
|
||
| 1 2 3 1 | 2 2 2 5 | 27 14 | 456 | -0.030621 |
|
||
| 1 2 3 1 | 8 2 2 5 | 33 14 | 462 | 0.030621 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.032968 |
|
||
| 3 1 1 2 | 2 2 5 1 | 14 17 | 542 | -0.030621 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | 0.008057 |
|
||
| 3 1 1 2 | 2 4 4 2 | 11 27 | 869 | -0.015214 |
|
||
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.011414 |
|
||
| 3 1 1 2 | 2 5 4 2 | 11 28 | 902 | 0.016048 |
|
||
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.026906 |
|
||
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.032968 |
|
||
| 3 1 1 2 | 2 6 5 2 | 14 29 | 938 | -0.030621 |
|
||
| 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | -0.009404 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.015173 |
|
||
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.016297 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.007668 |
|
||
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | 0.013527 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.015173 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.015173 |
|
||
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.016297 |
|
||
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.016297 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.015173 |
|
||
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.016297 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.007668 |
|
||
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | 0.013527 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.007668 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.007668 |
|
||
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | 0.013527 |
|
||
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | -0.013527 |
|
||
| 4 1 1 1 | 1 5 3 2 | 3 13 | 1296 | -0.023842 |
|
||
| 4 1 1 1 | 1 8 4 2 | 4 16 | 1348 | 0.024440 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.010942 |
|
||
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.022614 |
|
||
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.011872 |
|
||
| 4 1 1 1 | 1 6 2 4 | 2 30 | 1584 | -0.012356 |
|
||
| 4 1 1 1 | 1 6 3 4 | 3 30 | 1585 | 0.023842 |
|
||
| 4 1 1 1 | 1 6 4 4 | 4 30 | 1586 | 0.007029 |
|
||
| 4 1 1 1 | 1 7 2 4 | 2 31 | 1601 | 0.008235 |
|
||
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.010505 |
|
||
| 4 1 1 1 | 1 7 4 4 | 4 31 | 1603 | -0.014806 |
|
||
| 4 1 1 1 | 1 2 4 5 | 4 34 | 1654 | -0.011562 |
|
||
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | -0.009539 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.008156 |
|
||
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.010942 |
|
||
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.008394 |
|
||
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | -0.009783 |
|
||
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.023559 |
|
||
| 3 1 2 1 | 3 6 2 4 | 11 30 | 1593 | -0.024440 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.010505 |
|
||
| 3 1 2 1 | 2 1 2 5 | 10 33 | 1643 | -0.011986 |
|
||
| 3 1 2 1 | 3 1 2 5 | 11 33 | 1644 | 0.013000 |
|
||
| 3 1 2 1 | 2 2 2 5 | 10 34 | 1660 | -0.020052 |
|
||
| 2 1 3 1 | 3 4 1 2 | 14 12 | 1290 | 0.023842 |
|
||
| 2 1 3 1 | 1 7 2 2 | 15 15 | 1342 | -0.024440 |
|
||
| 2 1 3 1 | 2 1 1 5 | 13 33 | 1646 | -0.007565 |
|
||
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.010942 |
|
||
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.008394 |
|
||
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | 0.009539 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.008156 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.010942 |
|
||
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.022614 |
|
||
| 4 3 1 3 | 1 3 2 2 | 2 52 | 1958 | 0.007565 |
|
||
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.011872 |
|
||
| 3 3 2 3 | 3 2 1 1 | 8 48 | 1896 | 0.012356 |
|
||
| 3 3 2 3 | 1 2 2 1 | 9 48 | 1897 | 0.023842 |
|
||
| 3 3 2 3 | 2 2 2 1 | 10 48 | 1898 | -0.007029 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.010505 |
|
||
| 3 3 2 3 | 2 3 2 2 | 10 52 | 1966 | 0.020052 |
|
||
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.009783 |
|
||
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.023559 |
|
||
| 2 3 3 3 | 3 2 2 1 | 17 48 | 1905 | -0.024440 |
|
||
| 2 3 3 3 | 3 3 1 1 | 14 49 | 1919 | -0.008235 |
|
||
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.010505 |
|
||
| 2 3 3 3 | 2 3 2 1 | 16 49 | 1921 | 0.014806 |
|
||
| 2 3 3 3 | 2 2 2 2 | 16 51 | 1955 | 0.011986 |
|
||
| 2 3 3 3 | 3 2 2 2 | 17 51 | 1956 | -0.013000 |
|
||
| 2 3 3 3 | 2 3 2 2 | 16 52 | 1972 | 0.011562 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
Printed all single excitations greater than 0.197208
|
||
|
||
Printed all double excitations greater than 0.006661
|
||
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= 0.839647
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.839201 22.835814
|
||
2 0.839774 22.851405
|
||
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= 0.839774
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.839201 22.835811
|
||
2 0.839774 22.851402
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -457.350661049828091
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8358 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1627 %
|
||
|
||
Double Excitation Contribution : 2.8373 %
|
||
|
||
||T1||/||T2|| : 5.8519
|
||
|
||
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 | 15 | | -0.693809 |
|
||
| 3 2 | 1 2 | 9 | | 0.693809 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007757 |
|
||
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.020096 |
|
||
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007757 |
|
||
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.010126 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.010126 |
|
||
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.024531 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.020096 |
|
||
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.024531 |
|
||
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.014854 |
|
||
| 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | 0.009411 |
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.030778 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.030778 |
|
||
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007323 |
|
||
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.013171 |
|
||
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.021584 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.021584 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014882 |
|
||
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.009292 |
|
||
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.010740 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.030778 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.021584 |
|
||
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.007323 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014882 |
|
||
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.014854 |
|
||
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.013171 |
|
||
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.009292 |
|
||
| 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | -0.009411 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.030778 |
|
||
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.021584 |
|
||
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.010740 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.030040 |
|
||
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | -0.020048 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.023921 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018098 |
|
||
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | -0.009570 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.030040 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.030040 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018098 |
|
||
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | -0.020048 |
|
||
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | 0.020048 |
|
||
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | 0.009570 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.030040 |
|
||
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | -0.020048 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.023921 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.023921 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.023921 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | 0.022165 |
|
||
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.019510 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | -0.022165 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.025125 |
|
||
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.010335 |
|
||
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.006869 |
|
||
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.012652 |
|
||
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.014459 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.010642 |
|
||
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.019510 |
|
||
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.025125 |
|
||
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007407 |
|
||
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007528 |
|
||
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.007818 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.012652 |
|
||
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | -0.022165 |
|
||
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.019510 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.022165 |
|
||
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.025125 |
|
||
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007407 |
|
||
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.014459 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.010642 |
|
||
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.019510 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.025125 |
|
||
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.010335 |
|
||
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.006869 |
|
||
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.007818 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.012652 |
|
||
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007528 |
|
||
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.012652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
Printed all single excitations greater than 0.197142
|
||
|
||
Printed all double excitations greater than 0.006738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6253 %
|
||
|
||
Double Excitation Contribution : 3.3747 %
|
||
|
||
||T1||/||T2|| : 5.3509
|
||
|
||
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 | 15 | | 0.693325 |
|
||
| 3 2 | 1 2 | 9 | | 0.693325 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.068468 |
|
||
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | 0.036940 |
|
||
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | 0.036940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.196596
|
||
|
||
Printed all double excitations greater than 0.036741
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.839201
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.839201 22.835822
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -457.351233590932793
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8358 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1627 %
|
||
|
||
Double Excitation Contribution : 2.8373 %
|
||
|
||
||T1||/||T2|| : 5.8519
|
||
|
||
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 | 15 | | -0.693809 |
|
||
| 3 2 | 1 2 | 9 | | 0.693809 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007757 |
|
||
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.020096 |
|
||
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007757 |
|
||
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.010126 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.010126 |
|
||
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.024531 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.020096 |
|
||
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.024531 |
|
||
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.014854 |
|
||
| 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | 0.009411 |
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.030778 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.030778 |
|
||
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007323 |
|
||
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.013171 |
|
||
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.021584 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.021584 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014882 |
|
||
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.009292 |
|
||
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.010740 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.030778 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.021584 |
|
||
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.007323 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014882 |
|
||
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.014854 |
|
||
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.013171 |
|
||
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.009292 |
|
||
| 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | -0.009411 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.030778 |
|
||
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.021584 |
|
||
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.010740 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.030040 |
|
||
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | -0.020048 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.023921 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018098 |
|
||
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | -0.009570 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.030040 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.030040 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018098 |
|
||
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | -0.020048 |
|
||
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | 0.020048 |
|
||
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | 0.009570 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.030040 |
|
||
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | -0.020048 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.023921 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.023921 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.023921 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | 0.022165 |
|
||
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.019510 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | -0.022165 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.025125 |
|
||
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.010335 |
|
||
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.006869 |
|
||
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.012652 |
|
||
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.014459 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.010642 |
|
||
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.019510 |
|
||
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.025125 |
|
||
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007407 |
|
||
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007528 |
|
||
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.007818 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.012652 |
|
||
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | -0.022165 |
|
||
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.019510 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.022165 |
|
||
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.025125 |
|
||
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007407 |
|
||
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.014459 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.010642 |
|
||
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.019510 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.025125 |
|
||
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.010335 |
|
||
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.006869 |
|
||
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.007818 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.012652 |
|
||
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007528 |
|
||
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.012652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
Printed all single excitations greater than 0.197142
|
||
|
||
Printed all double excitations greater than 0.006738
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3963
|
||
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= 0.918493
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8042725395 21.8853690814
|
||
2 0.8390819232 22.8325805951
|
||
3 0.9168844968 24.9496963174
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -457.386162090009520
|
||
@@ 4 2 -457.351352706316845
|
||
@@ 4 3 -457.273550132735579
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8854 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3565 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0975 % / 0.5460 %
|
||
|
||
||T1||/||T2|| : 12.4255
|
||
|
||
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 | 15 | | 0.699909 |
|
||
| 3 2 | 1 2 | 9 | | 0.699909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003611 |
|
||
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009593 |
|
||
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003611 |
|
||
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.004887 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004591 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004887 |
|
||
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.011443 |
|
||
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003218 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004591 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009593 |
|
||
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.011443 |
|
||
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003218 |
|
||
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008532 |
|
||
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.007358 |
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007822 |
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.006366 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.005017 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.015045 |
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.003435 |
|
||
| 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | -0.003286 |
|
||
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006028 |
|
||
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.006082 |
|
||
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.007982 |
|
||
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003349 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | -0.004557 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.010781 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007319 |
|
||
| 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003937 |
|
||
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003250 |
|
||
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003789 |
|
||
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.005152 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.005017 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.015045 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.003435 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | -0.004557 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.010781 |
|
||
| 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | 0.003286 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007319 |
|
||
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008532 |
|
||
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006028 |
|
||
| 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003937 |
|
||
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.007358 |
|
||
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.006082 |
|
||
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.003250 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007822 |
|
||
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.007982 |
|
||
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003789 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.006366 |
|
||
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.005152 |
|
||
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003349 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.008009 |
|
||
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004576 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004666 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009321 |
|
||
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.005351 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.015252 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.008009 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009321 |
|
||
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | -0.010100 |
|
||
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | 0.003396 |
|
||
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.005351 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | 0.014308 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.015252 |
|
||
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | -0.010100 |
|
||
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.006467 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.011890 |
|
||
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004576 |
|
||
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | -0.003396 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.008712 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.011890 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004666 |
|
||
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.004061 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004360 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.011209 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.013276 |
|
||
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003660 |
|
||
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004099 |
|
||
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003227 |
|
||
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.003784 |
|
||
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.007092 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.006433 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.006227 |
|
||
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.009699 |
|
||
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.006649 |
|
||
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004598 |
|
||
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004551 |
|
||
| 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003289 |
|
||
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006847 |
|
||
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003950 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006166 |
|
||
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.004579 |
|
||
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003565 |
|
||
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003925 |
|
||
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005204 |
|
||
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.004579 |
|
||
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003565 |
|
||
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003925 |
|
||
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.004061 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004360 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.011209 |
|
||
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.006649 |
|
||
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004598 |
|
||
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.003784 |
|
||
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.007092 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.006433 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.006227 |
|
||
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.009699 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.013276 |
|
||
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003660 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005204 |
|
||
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004099 |
|
||
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003950 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006166 |
|
||
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004551 |
|
||
| 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003289 |
|
||
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006847 |
|
||
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003227 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.199355
|
||
|
||
|
||
Printed all double excitations greater than 0.003209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8326 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8126 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1473 % / 1.0401 %
|
||
|
||
||T1||/||T2|| : 9.1223
|
||
|
||
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 | 15 | | 0.700157 |
|
||
| 3 2 | 1 2 | 9 | | -0.700157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.051703 |
|
||
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.022573 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.022706 |
|
||
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.022573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198809
|
||
|
||
|
||
Printed all double excitations greater than 0.021794
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4569 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0651 % / 0.4780 %
|
||
|
||
||T1||/||T2|| : 13.5320
|
||
|
||
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 | 16 | | 0.695255 |
|
||
| 3 2 | 2 2 | 10 | | 0.695255 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.016778 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.016778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.199456
|
||
|
||
|
||
Printed all double excitations greater than 0.014740
|
||
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= 0.916884
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.804273 21.885393
|
||
2 0.839083 22.832608
|
||
3 0.916885 24.949721
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -457.273549240429475
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8854 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3565 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0975 % / 0.5460 %
|
||
|
||
||T1||/||T2|| : 12.4255
|
||
|
||
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 | 15 | | 0.699910 |
|
||
| 3 2 | 1 2 | 9 | | 0.699910 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003611 |
|
||
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009593 |
|
||
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003611 |
|
||
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.004887 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004591 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004887 |
|
||
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.011443 |
|
||
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003218 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004591 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009593 |
|
||
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.011443 |
|
||
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003218 |
|
||
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008532 |
|
||
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.007358 |
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007822 |
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.006366 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.005017 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.015045 |
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.003435 |
|
||
| 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | -0.003286 |
|
||
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006028 |
|
||
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.006082 |
|
||
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.007982 |
|
||
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003349 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | -0.004557 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.010781 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007319 |
|
||
| 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003937 |
|
||
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003250 |
|
||
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003789 |
|
||
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.005152 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.005017 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.015045 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.003435 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | -0.004557 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.010781 |
|
||
| 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | 0.003286 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007319 |
|
||
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008532 |
|
||
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006028 |
|
||
| 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003937 |
|
||
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.007358 |
|
||
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.006082 |
|
||
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.003250 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007822 |
|
||
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.007982 |
|
||
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003789 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.006366 |
|
||
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.005152 |
|
||
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003349 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.008009 |
|
||
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004576 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004666 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009321 |
|
||
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.005351 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.015252 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.008009 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009321 |
|
||
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | -0.010100 |
|
||
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | 0.003396 |
|
||
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.005351 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | 0.014308 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.015252 |
|
||
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | -0.010100 |
|
||
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.006467 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.011890 |
|
||
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004576 |
|
||
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | -0.003396 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.008712 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.011890 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004666 |
|
||
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.004061 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004360 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.011209 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.013276 |
|
||
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003660 |
|
||
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004099 |
|
||
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003227 |
|
||
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.003784 |
|
||
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.007092 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.006433 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.006227 |
|
||
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.009699 |
|
||
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.006649 |
|
||
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004598 |
|
||
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004551 |
|
||
| 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003289 |
|
||
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006847 |
|
||
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003950 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006166 |
|
||
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.004579 |
|
||
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003565 |
|
||
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003925 |
|
||
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005204 |
|
||
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.004579 |
|
||
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003565 |
|
||
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003925 |
|
||
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.004061 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004360 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.011209 |
|
||
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.006649 |
|
||
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004598 |
|
||
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.003784 |
|
||
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.007092 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.006433 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.006227 |
|
||
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.009699 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.013276 |
|
||
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003660 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005204 |
|
||
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004099 |
|
||
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003950 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006166 |
|
||
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004551 |
|
||
| 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003289 |
|
||
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006847 |
|
||
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003227 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.199355
|
||
|
||
|
||
Printed all double excitations greater than 0.003209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8326 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8126 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1473 % / 1.0401 %
|
||
|
||
||T1||/||T2|| : 9.1223
|
||
|
||
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 | 15 | | 0.700157 |
|
||
| 3 2 | 1 2 | 9 | | -0.700157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.051703 |
|
||
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.022573 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.022706 |
|
||
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.022573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198809
|
||
|
||
|
||
Printed all double excitations greater than 0.021794
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4569 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0651 % / 0.4780 %
|
||
|
||
||T1||/||T2|| : 13.5320
|
||
|
||
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 | 16 | | 0.695255 |
|
||
| 3 2 | 2 2 | 10 | | 0.695255 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.016778 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.016778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.199456
|
||
|
||
|
||
Printed all double excitations greater than 0.014740
|
||
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= 0.839083
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.804334 21.887037
|
||
2 0.839180 22.835262
|
||
|
||
Converged root to diff. -0.000098 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -457.351254161972804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3574 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0974 % / 0.5452 %
|
||
|
||
||T1||/||T2|| : 12.4346
|
||
|
||
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 | 15 | | 0.699914 |
|
||
| 3 2 | 1 2 | 9 | | 0.699914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003608 |
|
||
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009585 |
|
||
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003608 |
|
||
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.004883 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004588 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004883 |
|
||
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.011436 |
|
||
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003220 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004588 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009585 |
|
||
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.011436 |
|
||
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003220 |
|
||
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008524 |
|
||
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.007354 |
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007815 |
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.006363 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.005015 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.015036 |
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.003435 |
|
||
| 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | -0.003275 |
|
||
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006018 |
|
||
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.006076 |
|
||
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.007977 |
|
||
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003351 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | -0.004555 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.010776 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007307 |
|
||
| 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003935 |
|
||
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003247 |
|
||
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003789 |
|
||
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.005148 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.005015 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.015036 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.003435 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | -0.004555 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.010776 |
|
||
| 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | 0.003275 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007307 |
|
||
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008524 |
|
||
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006018 |
|
||
| 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003935 |
|
||
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.007354 |
|
||
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.006076 |
|
||
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.003247 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007815 |
|
||
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.007977 |
|
||
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003789 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.006363 |
|
||
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.005148 |
|
||
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003351 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.008011 |
|
||
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004575 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004663 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009302 |
|
||
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.005348 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.015228 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.008011 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009302 |
|
||
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | -0.010089 |
|
||
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | 0.003392 |
|
||
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.005348 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | 0.014299 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.015228 |
|
||
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | -0.010089 |
|
||
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.006463 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.011884 |
|
||
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004575 |
|
||
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | -0.003392 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.008706 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.011884 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004663 |
|
||
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.004059 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004356 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.011204 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.013266 |
|
||
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003662 |
|
||
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004098 |
|
||
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003226 |
|
||
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.003775 |
|
||
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.007084 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.006431 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.006225 |
|
||
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.009696 |
|
||
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.006647 |
|
||
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004595 |
|
||
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004553 |
|
||
| 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003282 |
|
||
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006843 |
|
||
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003948 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006165 |
|
||
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.004576 |
|
||
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003562 |
|
||
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003922 |
|
||
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005201 |
|
||
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.004576 |
|
||
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003562 |
|
||
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003922 |
|
||
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.004059 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004356 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.011204 |
|
||
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.006647 |
|
||
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004595 |
|
||
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.003775 |
|
||
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.007084 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.006431 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.006225 |
|
||
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.009696 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.013266 |
|
||
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003662 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005201 |
|
||
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004098 |
|
||
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003948 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006165 |
|
||
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004553 |
|
||
| 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003282 |
|
||
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006843 |
|
||
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003226 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.199356
|
||
|
||
|
||
Printed all double excitations greater than 0.003206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8278 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1464 % / 1.0257 %
|
||
|
||
||T1||/||T2|| : 9.1821
|
||
|
||
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 | 15 | | 0.700215 |
|
||
| 3 2 | 1 2 | 9 | | -0.700215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.050576 |
|
||
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.022394 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.022552 |
|
||
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.022394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198824
|
||
|
||
|
||
Printed all double excitations greater than 0.021653
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.804334
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.804352 21.887529
|
||
|
||
Converged root to diff. -0.000018 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -457.386082703008981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8875 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3574 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0974 % / 0.5452 %
|
||
|
||
||T1||/||T2|| : 12.4346
|
||
|
||
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 | 15 | | 0.699914 |
|
||
| 3 2 | 1 2 | 9 | | 0.699914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003608 |
|
||
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009585 |
|
||
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003608 |
|
||
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.004883 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004588 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004883 |
|
||
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.011436 |
|
||
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003220 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004588 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009585 |
|
||
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.011436 |
|
||
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003220 |
|
||
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008524 |
|
||
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.007354 |
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007815 |
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.006363 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.005015 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.015036 |
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.003435 |
|
||
| 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | -0.003275 |
|
||
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006018 |
|
||
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.006076 |
|
||
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.007977 |
|
||
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003351 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | -0.004555 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.010776 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007307 |
|
||
| 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003935 |
|
||
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003247 |
|
||
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003789 |
|
||
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.005148 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.005015 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.015036 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.003435 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | -0.004555 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.010776 |
|
||
| 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | 0.003275 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007307 |
|
||
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008524 |
|
||
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006018 |
|
||
| 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003935 |
|
||
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.007354 |
|
||
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.006076 |
|
||
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.003247 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007815 |
|
||
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.007977 |
|
||
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003789 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.006363 |
|
||
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.005148 |
|
||
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003351 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.008011 |
|
||
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004575 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004663 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009302 |
|
||
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.005348 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.015228 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.008011 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009302 |
|
||
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | -0.010089 |
|
||
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | 0.003392 |
|
||
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.005348 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | 0.014299 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.015228 |
|
||
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | -0.010089 |
|
||
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.006463 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.011884 |
|
||
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004575 |
|
||
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | -0.003392 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.008706 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.011884 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004663 |
|
||
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.004059 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004356 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.011204 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.013266 |
|
||
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003662 |
|
||
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004098 |
|
||
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003226 |
|
||
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.003775 |
|
||
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.007084 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.006431 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.006225 |
|
||
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.009696 |
|
||
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.006647 |
|
||
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004595 |
|
||
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004553 |
|
||
| 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003282 |
|
||
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006843 |
|
||
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003948 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006165 |
|
||
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.004576 |
|
||
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003562 |
|
||
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003922 |
|
||
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005201 |
|
||
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.004576 |
|
||
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003562 |
|
||
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003922 |
|
||
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.004059 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004356 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.011204 |
|
||
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.006647 |
|
||
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004595 |
|
||
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.003775 |
|
||
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.007084 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.006431 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.006225 |
|
||
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.009696 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.013266 |
|
||
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003662 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005201 |
|
||
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004098 |
|
||
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003948 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006165 |
|
||
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004553 |
|
||
| 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003282 |
|
||
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006843 |
|
||
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003226 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.199356
|
||
|
||
|
||
Printed all double excitations greater than 0.003206
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -458.0196401637
|
||
Total MP2 energy: -458.1740167154
|
||
Total CC2 energy: -458.1743628002
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.6112325 | 16.63248 | 134150.022 | 97.03 |
|
||
| ^1A1 | 2 | 0.8217307 | 22.36043 | 180349.035 | 97.86 |
|
||
| ^1A1 | 3 | 0.8473146 | 23.05660 | 185964.055 | 98.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.5948188 | 16.18584 | 130547.634 | 99.14 |
|
||
| ^3A1 | 2 | 0.7309580 | 19.89038 | 160426.747 | 99.68 |
|
||
| ^3A1 | 3 | 0.7819360 | 21.27756 | 171615.109 | 99.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.4359923 | 11.86395 | 95689.246 | 98.01 |
|
||
| ^1B1 | 2 | 0.6536600 | 17.78699 | 143461.780 | 98.55 |
|
||
| ^1B1 | 3 | 0.8922911 | 24.28048 | 195835.268 | 98.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.4198629 | 11.42505 | 92149.252 | 99.40 |
|
||
| ^3B1 | 2 | 0.6026790 | 16.39973 | 132272.750 | 99.66 |
|
||
| ^3B1 | 3 | 0.8578070 | 23.34212 | 188266.877 | 99.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.4359923 | 11.86395 | 95689.246 | 98.01 |
|
||
| ^1B2 | 2 | 0.6536600 | 17.78699 | 143461.780 | 98.55 |
|
||
| ^1B2 | 3 | 0.8922911 | 24.28048 | 195835.268 | 98.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.4198629 | 11.42505 | 92149.252 | 99.40 |
|
||
| ^3B2 | 2 | 0.6026790 | 16.39973 | 132272.750 | 99.66 |
|
||
| ^3B2 | 3 | 0.8578070 | 23.34212 | 188266.877 | 99.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.8470428 | 23.04921 | 185904.404 | 98.63 |
|
||
| ^1A2 | 2 | 0.8473147 | 23.05661 | 185964.080 | 98.58 |
|
||
| ^1A2 | 3 | 0.9661219 | 26.28951 | 212039.238 | 98.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.8097742 | 22.03508 | 177724.887 | 99.64 |
|
||
| ^3A2 | 2 | 0.8490853 | 23.10479 | 186352.689 | 99.58 |
|
||
| ^3A2 | 3 | 0.9221930 | 25.09415 | 202397.974 | 99.72 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -457.5631303219
|
||
2 ^1A1 -457.3526321281
|
||
3 ^1A1 -457.3270482133
|
||
1 ^3A1 -457.5795440056
|
||
2 ^3A1 -457.4434047515
|
||
3 ^3A1 -457.3924268214
|
||
1 ^1B1 -457.7383705121
|
||
2 ^1B1 -457.5207028267
|
||
3 ^1B1 -457.2820716582
|
||
1 ^3B1 -457.7544999093
|
||
2 ^3B1 -457.5716838024
|
||
3 ^3B1 -457.3165557815
|
||
1 ^1B2 -457.7383705121
|
||
2 ^1B2 -457.5207028267
|
||
3 ^1B2 -457.2820716582
|
||
1 ^3B2 -457.7544999093
|
||
2 ^3B2 -457.5716838024
|
||
3 ^3B2 -457.3165557815
|
||
1 ^1A2 -457.3273200043
|
||
2 ^1A2 -457.3270481003
|
||
3 ^1A2 -457.2082409374
|
||
1 ^3A2 -457.3645886245
|
||
2 ^3A2 -457.3252774639
|
||
3 ^3A2 -457.2521697661
|
||
|
||
|
||
Total SCF energy: -458.0196401637
|
||
Total RSTAR energy: -458.1743628002
|
||
Total CCSD energy: -458.1881782812
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.6010954 | 16.35664 | 131925.181 | 95.17 |
|
||
| ^1A1 | 2 | 0.8113817 | 22.07882 | 178077.701 | 95.85 |
|
||
| ^1A1 | 3 | 0.8420810 | 22.91419 | 184815.418 | 97.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.5861593 | 15.95021 | 128647.100 | 98.70 |
|
||
| ^3A1 | 2 | 0.7271320 | 19.78627 | 159587.024 | 99.41 |
|
||
| ^3A1 | 3 | 0.7776761 | 21.16164 | 170680.177 | 99.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.4327078 | 11.77458 | 94968.378 | 97.12 |
|
||
| ^1B1 | 2 | 0.6500656 | 17.68918 | 142672.908 | 97.52 |
|
||
| ^1B1 | 3 | 0.8834384 | 24.03958 | 193892.326 | 96.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.4173463 | 11.35657 | 91596.932 | 99.22 |
|
||
| ^3B1 | 2 | 0.6005189 | 16.34095 | 131798.667 | 99.48 |
|
||
| ^3B1 | 3 | 0.8501384 | 23.13344 | 186583.807 | 99.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.4327078 | 11.77458 | 94968.378 | 97.12 |
|
||
| ^1B2 | 2 | 0.6500656 | 17.68918 | 142672.908 | 97.52 |
|
||
| ^1B2 | 3 | 0.8834384 | 24.03958 | 193892.326 | 96.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.4173463 | 11.35657 | 91596.932 | 99.22 |
|
||
| ^3B2 | 2 | 0.6005189 | 16.34095 | 131798.667 | 99.48 |
|
||
| ^3B2 | 3 | 0.8501384 | 23.13344 | 186583.807 | 99.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.8410815 | 22.88699 | 184596.044 | 97.32 |
|
||
| ^1A2 | 2 | 0.8420811 | 22.91419 | 184815.430 | 97.14 |
|
||
| ^1A2 | 3 | 0.9599608 | 26.12186 | 210687.050 | 97.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.8062283 | 21.93859 | 176946.650 | 99.40 |
|
||
| ^3A2 | 2 | 0.8415608 | 22.90004 | 184701.254 | 99.10 |
|
||
| ^3A2 | 3 | 0.9184926 | 24.99345 | 201585.817 | 99.48 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -457.5870829247
|
||
2 ^1A1 -457.3767965656
|
||
3 ^1A1 -457.3460972679
|
||
1 ^3A1 -457.6020189606
|
||
2 ^3A1 -457.4610462916
|
||
3 ^3A1 -457.4105021672
|
||
1 ^1B1 -457.7554705096
|
||
2 ^1B1 -457.5381126754
|
||
3 ^1B1 -457.3047398323
|
||
1 ^3B1 -457.7708319471
|
||
2 ^3B1 -457.5876593627
|
||
3 ^3B1 -457.3380398943
|
||
1 ^1B2 -457.7554705096
|
||
2 ^1B2 -457.5381126754
|
||
3 ^1B2 -457.3047398323
|
||
1 ^3B2 -457.7708319471
|
||
2 ^3B2 -457.5876593627
|
||
3 ^3B2 -457.3380398943
|
||
1 ^1A2 -457.3470968091
|
||
2 ^1A2 -457.3460972127
|
||
3 ^1A2 -457.2282174384
|
||
1 ^3A2 -457.3819500153
|
||
2 ^3A2 -457.3466174369
|
||
3 ^3A2 -457.2696857103
|
||
|
||
|
||
Total SCF energy: -458.0196401637
|
||
Total RSTAR energy: -458.1881782812
|
||
Total CC3 energy: -458.1904346295
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.6004228 | 16.33834 | 131777.572 | 94.61 |
|
||
| ^1A1 | 2 | 0.8103315 | 22.05024 | 177847.197 | 95.50 |
|
||
| ^1A1 | 3 | 0.8397727 | 22.85138 | 184308.802 | 97.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.5857570 | 15.93926 | 128558.794 | 98.55 |
|
||
| ^3A1 | 2 | 0.7261786 | 19.76032 | 159377.777 | 99.38 |
|
||
| ^3A1 | 3 | 0.7765421 | 21.13078 | 170431.280 | 99.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.4320690 | 11.75720 | 94828.194 | 96.87 |
|
||
| ^1B1 | 2 | 0.6484053 | 17.64401 | 142308.511 | 97.37 |
|
||
| ^1B1 | 3 | 0.8821464 | 24.00442 | 193608.755 | 95.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.4168204 | 11.34226 | 91481.500 | 99.15 |
|
||
| ^3B1 | 2 | 0.5992672 | 16.30689 | 131523.956 | 99.45 |
|
||
| ^3B1 | 3 | 0.8492194 | 23.10843 | 186382.108 | 99.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.4320690 | 11.75720 | 94828.194 | 96.87 |
|
||
| ^1B2 | 2 | 0.6484053 | 17.64401 | 142308.511 | 97.37 |
|
||
| ^1B2 | 3 | 0.8821464 | 24.00442 | 193608.755 | 95.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.4168204 | 11.34226 | 91481.500 | 99.15 |
|
||
| ^3B2 | 2 | 0.5992672 | 16.30689 | 131523.956 | 99.45 |
|
||
| ^3B2 | 3 | 0.8492194 | 23.10843 | 186382.108 | 99.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.8392010 | 22.83582 | 184183.337 | 97.16 |
|
||
| ^1A2 | 2 | 0.8397736 | 22.85140 | 184308.995 | 96.63 |
|
||
| ^1A2 | 3 | 0.9581476 | 26.07252 | 210289.080 | 97.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.8043519 | 21.88753 | 176534.841 | 99.36 |
|
||
| ^3A2 | 2 | 0.8391805 | 22.83526 | 184178.822 | 98.83 |
|
||
| ^3A2 | 3 | 0.9168854 | 24.94972 | 201233.081 | 99.46 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -457.5900118292
|
||
2 ^1A1 -457.3801031676
|
||
3 ^1A1 -457.3506619320
|
||
1 ^3A1 -457.6046776591
|
||
2 ^3A1 -457.4642560402
|
||
3 ^3A1 -457.4138925750
|
||
1 ^1B1 -457.7583655840
|
||
2 ^1B1 -457.5420293372
|
||
3 ^1B1 -457.3082882242
|
||
1 ^3B1 -457.7736142402
|
||
2 ^3B1 -457.5911673886
|
||
3 ^3B1 -457.3412152516
|
||
1 ^1B2 -457.7583655840
|
||
2 ^1B2 -457.5420293372
|
||
3 ^1B2 -457.3082882242
|
||
1 ^3B2 -457.7736142402
|
||
2 ^3B2 -457.5911673886
|
||
3 ^3B2 -457.3412152516
|
||
1 ^1A2 -457.3512335909
|
||
2 ^1A2 -457.3506610498
|
||
3 ^1A2 -457.2322870744
|
||
1 ^3A2 -457.3860827030
|
||
2 ^3A2 -457.3512541620
|
||
3 ^3A2 -457.2735492404
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 291.822 87.873
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:14:24 2020
|
||
Host name : nazare094.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 4 minutes 52 seconds
|
||
Total wall time used in DALTON: 1 minute 28 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:14:24 2020
|
||
Host name : nazare094.cluster
|