11450 lines
587 KiB
Plaintext
11450 lines
587 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Jan 22 19:14:35 2020
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Host name : nazare070.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
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| ibraries_2018.3.222/linux/bin/intel64/icc
|
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C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
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| ibraries_2018.3.222/linux/bin/intel64/icpc
|
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C++ compiler version | icpc (ICC) 18.0.3 20180410
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Static linking | ON
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3
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3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVQZ
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CO/Scan
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Dalton Run w/o symmetry
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AtomTypes=2 Charge=0 Cartesian
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Charge=1.0 Atoms=1
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H 0.0000000 0.0000000000 0.000
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Charge=17.0 Atoms=1
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Cl 0.00000000 0.0000000000 2.500
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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-pVQZ"
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Atomic type no. 2
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--------------------
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Nuclear charge: 17.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 17 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: C(oo,v)
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Symmetry Independent Centres
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----------------------------
|
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17 : 0.00000000 0.00000000 0.07003322 Isotope 1
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1 : 0.00000000 0.00000000 -2.42996678 Isotope 1
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The following elements were found: X Y
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|
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|
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SYMGRP: Point group information
|
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-------------------------------
|
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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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|
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Reflection in the yz-plane
|
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Reflection in the xz-plane
|
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|
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* Group multiplication table
|
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|
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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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|
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* Character table
|
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|
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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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|
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* Direct product table
|
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|
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| A1 B1 B2 A2
|
|||
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-----+--------------------
|
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A1 | A1 B1 B2 A2
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B1 | B1 A1 A2 B2
|
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B2 | B2 A2 A1 B1
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A2 | A2 B2 B1 A1
|
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|
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|
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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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|
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Total mass: 35.976678 amu
|
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Natural abundance: 75.759 %
|
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|
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Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000
|
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|
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|
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Atoms and basis sets
|
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--------------------
|
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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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|
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Basis set used is "cc-pVQZ" from the basis set library.
|
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|
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label atoms charge prim cont basis
|
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----------------------------------------------------------------------
|
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H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
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|||
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Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g]
|
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|
----------------------------------------------------------------------
|
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total: 2 18.0000 139 109
|
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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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|
|||
|
Threshold for neglecting AO integrals: 1.00D-12
|
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|
|||
|
|
|||
|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.4299667829
|
|||
|
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0700332171
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 2 2 2 0
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 H z 3
|
|||
|
2 Cl z 6
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
3 H x 1
|
|||
|
4 Cl x 4
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
5 H y 2
|
|||
|
6 Cl y 5
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
H Cl
|
|||
|
------ ------
|
|||
|
H : 0.000000
|
|||
|
Cl : 1.322943 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
|
|||
|
between atoms 2 and 1, "Cl " and "H ".
|
|||
|
|
|||
|
Min HX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: Cl H 1.322943
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 1.714462 0.000000 1.000000 0.000000
|
|||
|
IC 1.714462 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 294774.19 MHz ( 9.832609 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 6.800000000000 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 48 25 25 11
|
|||
|
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 H s 1
|
|||
|
2 H s 2
|
|||
|
3 H s 3
|
|||
|
4 H s 4
|
|||
|
5 H pz 7
|
|||
|
6 H pz 10
|
|||
|
7 H pz 13
|
|||
|
8 H dxx 14
|
|||
|
9 H dyy 17
|
|||
|
10 H dzz 19
|
|||
|
11 H dxx 20
|
|||
|
12 H dyy 23
|
|||
|
13 H dzz 25
|
|||
|
14 H fxxz 28
|
|||
|
15 H fyyz 33
|
|||
|
16 H fzzz 35
|
|||
|
17 Cl s 36
|
|||
|
18 Cl s 37
|
|||
|
19 Cl s 38
|
|||
|
20 Cl s 39
|
|||
|
21 Cl s 40
|
|||
|
22 Cl s 41
|
|||
|
23 Cl pz 44
|
|||
|
24 Cl pz 47
|
|||
|
25 Cl pz 50
|
|||
|
26 Cl pz 53
|
|||
|
27 Cl pz 56
|
|||
|
28 Cl dxx 57
|
|||
|
29 Cl dyy 60
|
|||
|
30 Cl dzz 62
|
|||
|
31 Cl dxx 63
|
|||
|
32 Cl dyy 66
|
|||
|
33 Cl dzz 68
|
|||
|
34 Cl dxx 69
|
|||
|
35 Cl dyy 72
|
|||
|
36 Cl dzz 74
|
|||
|
37 Cl fxxz 77
|
|||
|
38 Cl fyyz 82
|
|||
|
39 Cl fzzz 84
|
|||
|
40 Cl fxxz 87
|
|||
|
41 Cl fyyz 92
|
|||
|
42 Cl fzzz 94
|
|||
|
43 Cl g500 95
|
|||
|
44 Cl g500 98
|
|||
|
45 Cl g500 100
|
|||
|
46 Cl g500 105
|
|||
|
47 Cl g500 107
|
|||
|
48 Cl g500 109
|
|||
|
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
49 H px 5
|
|||
|
50 H px 8
|
|||
|
51 H px 11
|
|||
|
52 H dxz 16
|
|||
|
53 H dxz 22
|
|||
|
54 H fxxx 26
|
|||
|
55 H fxyy 29
|
|||
|
56 H fxzz 31
|
|||
|
57 Cl px 42
|
|||
|
58 Cl px 45
|
|||
|
59 Cl px 48
|
|||
|
60 Cl px 51
|
|||
|
61 Cl px 54
|
|||
|
62 Cl dxz 59
|
|||
|
63 Cl dxz 65
|
|||
|
64 Cl dxz 71
|
|||
|
65 Cl fxxx 75
|
|||
|
66 Cl fxyy 78
|
|||
|
67 Cl fxzz 80
|
|||
|
68 Cl fxxx 85
|
|||
|
69 Cl fxyy 88
|
|||
|
70 Cl fxzz 90
|
|||
|
71 Cl g500 97
|
|||
|
72 Cl g500 102
|
|||
|
73 Cl g500 104
|
|||
|
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
74 H py 6
|
|||
|
75 H py 9
|
|||
|
76 H py 12
|
|||
|
77 H dyz 18
|
|||
|
78 H dyz 24
|
|||
|
79 H fxxy 27
|
|||
|
80 H fyyy 32
|
|||
|
81 H fyzz 34
|
|||
|
82 Cl py 43
|
|||
|
83 Cl py 46
|
|||
|
84 Cl py 49
|
|||
|
85 Cl py 52
|
|||
|
86 Cl py 55
|
|||
|
87 Cl dyz 61
|
|||
|
88 Cl dyz 67
|
|||
|
89 Cl dyz 73
|
|||
|
90 Cl fxxy 76
|
|||
|
91 Cl fyyy 81
|
|||
|
92 Cl fyzz 83
|
|||
|
93 Cl fxxy 86
|
|||
|
94 Cl fyyy 91
|
|||
|
95 Cl fyzz 93
|
|||
|
96 Cl g500 99
|
|||
|
97 Cl g500 106
|
|||
|
98 Cl g500 108
|
|||
|
|
|||
|
|
|||
|
Symmetry A2 ( 4)
|
|||
|
|
|||
|
99 H dxy 15
|
|||
|
100 H dxy 21
|
|||
|
101 H fxyz 30
|
|||
|
102 Cl dxy 58
|
|||
|
103 Cl dxy 64
|
|||
|
104 Cl dxy 70
|
|||
|
105 Cl fxyz 79
|
|||
|
106 Cl fxyz 89
|
|||
|
107 Cl g500 96
|
|||
|
108 Cl g500 101
|
|||
|
109 Cl g500 103
|
|||
|
|
|||
|
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
|||
|
|
|||
|
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| Starting in Integral Section (HERMIT) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***************************************************************************************
|
|||
|
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
|||
|
***************************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*************************************************************************
|
|||
|
****************** Output from HERMIT input processing ******************
|
|||
|
*************************************************************************
|
|||
|
|
|||
|
|
|||
|
Default print level: 1
|
|||
|
|
|||
|
* Nuclear model: Point charge
|
|||
|
|
|||
|
Calculation of one- and two-electron Hamiltonian integrals.
|
|||
|
|
|||
|
The following one-electron property integrals are calculated as requested:
|
|||
|
- overlap integrals
|
|||
|
- dipole length integrals
|
|||
|
- Geometrical derivatives of overlap integrals
|
|||
|
- Geometrical derivatives of one-electron Hamiltonian integrals
|
|||
|
|
|||
|
Center of mass (bohr): 0.000000000000 0.000000000000 -0.000000000000
|
|||
|
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Gauge origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
|
|||
|
Dipole origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
|
|||
|
|
|||
|
|
|||
|
************************************************************************
|
|||
|
************************** Output from HERINT **************************
|
|||
|
************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Nuclear contribution to dipole moments
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
au Debye C m (/(10**-30)
|
|||
|
|
|||
|
z -1.23940209 -3.15024569 -10.50808854
|
|||
|
|
|||
|
|
|||
|
Time used in DERHAM is 0.11 seconds
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% )
|
|||
|
HERMIT - Megabytes written: 47.178
|
|||
|
|
|||
|
Time used in TWOINT is 1.78 seconds
|
|||
|
Total CPU time used in HERMIT: 2.08 seconds
|
|||
|
Total wall time used in HERMIT: 0.54 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
|
|||
|
-104.884328 -10.687194 -8.072778 -2.478820 -0.693510
|
|||
|
-0.286609 -0.222224 -0.131292 -0.019393
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 2
|
|||
|
-8.072200 -0.506400 -0.055556
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 3
|
|||
|
-8.072200 -0.506400 -0.055556
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 4
|
|||
|
-0.055556
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 19:14:36 2020
|
|||
|
Host name : nazare070.cluster
|
|||
|
|
|||
|
Title lines from ".mol" input file:
|
|||
|
CO/Scan
|
|||
|
Dalton Run w/o symmetry
|
|||
|
|
|||
|
Print level on unit LUPRI = 2 is 0
|
|||
|
Print level on unit LUW4 = 2 is 5
|
|||
|
|
|||
|
@ (Integral direct) CC calculation.
|
|||
|
|
|||
|
@ This is a combination run starting with
|
|||
|
@ a restricted, closed shell Hartree-Fock calculation
|
|||
|
|
|||
|
|
|||
|
Initial molecular orbitals are obtained according to
|
|||
|
".MOSTART EWMO " input option
|
|||
|
|
|||
|
Wave function specification
|
|||
|
============================
|
|||
|
|
|||
|
For the specification of the Coupled Cluster: see later.
|
|||
|
|
|||
|
@ Wave function type --- CC ---
|
|||
|
@ Number of closed shell electrons 18
|
|||
|
@ Number of electrons in active shells 0
|
|||
|
@ Total charge of the molecule 0
|
|||
|
|
|||
|
@ Spin multiplicity and 2 M_S 1 0
|
|||
|
@ Total number of symmetries 4 (point group: C2v)
|
|||
|
@ Reference state symmetry 1 (irrep name : A1 )
|
|||
|
|
|||
|
Orbital specifications
|
|||
|
======================
|
|||
|
@ Abelian symmetry species All | 1 2 3 4
|
|||
|
@ | A1 B1 B2 A2
|
|||
|
--- | --- --- --- ---
|
|||
|
@ Total number of orbitals 109 | 48 25 25 11
|
|||
|
@ Number of basis functions 109 | 48 25 25 11
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 9 | 5 2 2 0
|
|||
|
|
|||
|
Maximum number of Fock iterations 0
|
|||
|
Maximum number of DIIS iterations 60
|
|||
|
Maximum number of QC-SCF iterations 60
|
|||
|
Threshold for SCF convergence 1.00D-06
|
|||
|
|
|||
|
|
|||
|
Changes of defaults for CC:
|
|||
|
---------------------------
|
|||
|
|
|||
|
|
|||
|
-Iterative triple excitations included
|
|||
|
-Excitation energies calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***********************************************
|
|||
|
***** DIIS acceleration of SCF iterations *****
|
|||
|
***********************************************
|
|||
|
|
|||
|
C1-DIIS algorithm; max error vectors = 8
|
|||
|
|
|||
|
Automatic occupation of symmetries with 18 electrons.
|
|||
|
|
|||
|
Iter Total energy Error norm Delta(E) SCF occupation
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
|
|||
|
Calculating AOSUPINT
|
|||
|
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
|||
|
Threshold for discarding integrals : 1.00D-12 )
|
|||
|
CPU time used in FORMSUP is 0.80 seconds
|
|||
|
WALL time used in FORMSUP is 0.22 seconds
|
|||
|
@ 1 -460.023309182 1.52D+00 -4.60D+02 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.003814
|
|||
|
@ MULPOP H 0.12; Cl -0.12;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -460.103040458 2.88D-01 -7.97D-02 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.999254
|
|||
|
@ MULPOP H 0.17; Cl -0.17;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -460.108746482 8.39D-02 -5.71D-03 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000470
|
|||
|
@ MULPOP H 0.17; Cl -0.17;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -460.109403050 2.38D-02 -6.57D-04 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000126
|
|||
|
@ MULPOP H 0.18; Cl -0.18;
|
|||
|
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -460.109505055 5.79D-03 -1.02D-04 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000166
|
|||
|
@ MULPOP H 0.19; Cl -0.19;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -460.109511446 1.27D-03 -6.39D-06 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000169
|
|||
|
@ MULPOP H 0.19; Cl -0.19;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -460.109511693 3.34D-04 -2.48D-07 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000172
|
|||
|
@ MULPOP H 0.20; Cl -0.20;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -460.109511712 8.41D-05 -1.85D-08 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000171
|
|||
|
@ MULPOP H 0.20; Cl -0.20;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -460.109511713 8.95D-06 -9.57D-10 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000171
|
|||
|
@ MULPOP H 0.20; Cl -0.20;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 10 -460.109511713 8.90D-07 -8.01D-12 5 2 2 0
|
|||
|
|
|||
|
@ *** DIIS converged in 10 iterations !
|
|||
|
@ Converged SCF energy, gradient: -460.109511712721 8.90D-07
|
|||
|
- total time used in SIRFCK : 0.00 seconds
|
|||
|
|
|||
|
|
|||
|
*** SCF orbital energy analysis ***
|
|||
|
|
|||
|
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
|||
|
|
|||
|
Number of electrons : 18
|
|||
|
Orbital occupations : 5 2 2 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 A1 -104.85091381 -10.57509282 -8.04214679 -1.10808401 -0.61496706
|
|||
|
0.09489234 0.24594129 0.25715619 0.39771418 0.51760547
|
|||
|
0.69432723 0.93972264 1.04869406 1.08788450 1.47605794
|
|||
|
1.50666194 1.51696171 1.54287994 2.15887428 2.25074282
|
|||
|
2.30937168 2.43986348 2.61727680 3.13033258 3.73554949
|
|||
|
|
|||
|
2 B1 -8.04054662 -0.47551345 0.30010782 0.43323277 0.78776216
|
|||
|
1.14051601 1.40796451 1.55812445 1.75109045 2.04575781
|
|||
|
2.31287034 2.95241058 3.90504778 3.98788544 4.29631278
|
|||
|
4.33269401 4.53217655 4.88062542 6.07651760 6.17993491
|
|||
|
7.95380181 8.65552330
|
|||
|
|
|||
|
3 B2 -8.04054662 -0.47551345 0.30010782 0.43323277 0.78776216
|
|||
|
1.14051601 1.40796451 1.55812445 1.75109045 2.04575781
|
|||
|
2.31287034 2.95241058 3.90504778 3.98788544 4.29631278
|
|||
|
4.33269401 4.53217655 4.88062542 6.07651760 6.17993491
|
|||
|
7.95380181 8.65552330
|
|||
|
|
|||
|
4 A2 0.51760547 1.47605794 1.50666194 2.30937168 3.93983888
|
|||
|
4.00475945 4.04249573 4.33459994 6.66293760 8.21226240
|
|||
|
8.71384522
|
|||
|
|
|||
|
E(LUMO) : 0.09489234 au (symmetry 1)
|
|||
|
- E(HOMO) : -0.47551345 au (symmetry 2)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.57040579 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 1.339 0.354
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -460.109511712721
|
|||
|
@ Nuclear repulsion: 6.800000000000
|
|||
|
@ Electronic energy: -466.909511712721
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000890170
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 19:14:36 2020
|
|||
|
Host name : nazare070.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 22Jan20 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (A1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 H :s -0.0000 -0.0003 -0.0022 0.3550 0.6692 0.4249 -0.1560
|
|||
|
2 H :s 0.0001 0.0000 0.0007 -0.0151 -0.0248 0.0739 0.2853
|
|||
|
3 H :s 0.0001 0.0001 0.0022 -0.1129 -0.1004 -0.3280 -1.8511
|
|||
|
4 H :s 0.0000 0.0003 0.0006 -0.0941 -0.1371 2.1799 0.9844
|
|||
|
5 H :pz -0.0001 -0.0003 -0.0002 0.0029 0.0055 0.0518 0.0085
|
|||
|
6 H :pz 0.0004 0.0010 0.0006 0.0140 0.0074 -0.2103 0.0016
|
|||
|
7 H :pz 0.0001 -0.0000 0.0006 0.0105 0.0147 0.2341 0.1731
|
|||
|
10 H :dzz -0.0000 0.0000 -0.0001 0.0015 0.0014 0.0021 0.0119
|
|||
|
11 H :dxx 0.0000 0.0000 -0.0001 0.0016 -0.0011 0.0406 0.1234
|
|||
|
12 H :dyy 0.0000 0.0000 -0.0001 0.0016 -0.0011 0.0406 0.1234
|
|||
|
13 H :dzz 0.0001 0.0001 0.0002 0.0038 0.0019 0.0553 0.1762
|
|||
|
14 H :fxxz -0.0000 -0.0001 -0.0000 -0.0003 0.0006 0.0224 0.0032
|
|||
|
15 H :fyyz -0.0000 -0.0001 -0.0000 -0.0003 0.0006 0.0224 0.0032
|
|||
|
16 H :fzzz -0.0000 -0.0001 -0.0000 0.0000 0.0011 0.0228 0.0103
|
|||
|
17 Cl :s 1.0002 -0.0001 -0.0000 0.0000 -0.0002 -0.0002 -0.0007
|
|||
|
18 Cl :s 0.0023 -1.0039 0.0015 -0.0039 -0.0087 -0.0116 -0.0081
|
|||
|
19 Cl :s 0.0061 -0.0120 -0.0080 0.9306 -0.2894 -0.2717 0.0927
|
|||
|
20 Cl :s 0.0012 0.0096 -0.0007 0.0219 0.0315 0.1590 0.2375
|
|||
|
21 Cl :s -0.0036 -0.0172 0.0003 -0.0411 -0.0182 0.5898 -0.2226
|
|||
|
22 Cl :s -0.0015 0.0009 0.0018 -0.0375 -0.1864 -2.8253 -0.4570
|
|||
|
23 Cl :pz -0.0028 -0.0050 0.9888 0.0072 0.0161 -0.1436 0.3424
|
|||
|
24 Cl :pz -0.0094 -0.0273 -0.0357 -0.0712 -0.7356 -0.1348 1.1159
|
|||
|
25 Cl :pz 0.0055 0.0177 0.0226 -0.0012 -0.0104 0.6460 -1.9467
|
|||
|
26 Cl :pz 0.0056 0.0161 0.0247 0.0042 0.0080 -0.9169 4.0053
|
|||
|
27 Cl :pz 0.0021 0.0063 0.0075 0.0149 0.0593 1.1935 -1.6474
|
|||
|
28 Cl :dxx -0.0006 0.0030 0.0011 -0.0027 -0.0114 -0.0076 0.0378
|
|||
|
29 Cl :dyy -0.0006 0.0030 0.0011 -0.0027 -0.0114 -0.0076 0.0378
|
|||
|
30 Cl :dzz -0.0006 0.0005 -0.0008 0.0073 0.0248 0.0228 -0.0605
|
|||
|
31 Cl :dxx -0.0000 -0.0028 -0.0004 0.0056 0.0164 0.0385 0.0016
|
|||
|
32 Cl :dyy -0.0000 -0.0028 -0.0004 0.0056 0.0164 0.0385 0.0016
|
|||
|
33 Cl :dzz 0.0001 0.0041 0.0048 -0.0008 -0.0126 -0.0050 0.0906
|
|||
|
34 Cl :dxx -0.0001 0.0013 0.0002 0.0050 0.0080 0.2507 0.1277
|
|||
|
35 Cl :dyy -0.0001 0.0013 0.0002 0.0050 0.0080 0.2507 0.1277
|
|||
|
36 Cl :dzz -0.0001 0.0011 -0.0002 0.0082 0.0384 0.1445 -0.0119
|
|||
|
37 Cl :fxxz -0.0002 -0.0009 -0.0015 0.0007 0.0021 0.0035 -0.0221
|
|||
|
38 Cl :fyyz -0.0002 -0.0009 -0.0015 0.0007 0.0021 0.0035 -0.0221
|
|||
|
40 Cl :fxxz -0.0001 -0.0004 -0.0009 0.0015 0.0042 0.1315 -0.5061
|
|||
|
41 Cl :fyyz -0.0001 -0.0004 -0.0009 0.0015 0.0042 0.1315 -0.5061
|
|||
|
42 Cl :fzzz -0.0001 -0.0003 -0.0009 -0.0011 -0.0029 0.1565 -0.4725
|
|||
|
44 Cl :g500 -0.0000 0.0013 0.0003 -0.0007 -0.0038 -0.0037 0.0148
|
|||
|
48 Cl :g500 -0.0000 -0.0000 -0.0004 0.0016 0.0046 0.0047 -0.0195
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13 14
|
|||
|
1 H :s 0.1318 0.2711 0.0000 -0.4825 0.3092 0.9840 -1.9661
|
|||
|
2 H :s -0.0269 -0.0512 -0.0000 -0.2385 0.0686 0.3729 -1.4307
|
|||
|
3 H :s -0.1551 -0.4560 -0.0000 2.4701 2.9771 6.2641 6.1489
|
|||
|
4 H :s 0.6072 -3.4962 -0.0000 -0.4281 -0.4996 2.4290 0.4484
|
|||
|
5 H :pz -0.0556 -0.1764 0.0000 -0.4957 -0.0148 0.2221 0.4112
|
|||
|
6 H :pz 0.1991 0.6197 -0.0000 1.7826 0.0843 -0.6566 -1.6499
|
|||
|
7 H :pz -0.3618 -0.9398 -0.0000 -1.1532 1.6121 5.2105 1.4752
|
|||
|
8 H :dxx -0.0020 -0.0053 0.0003 -0.0072 0.0045 0.0151 -0.0167
|
|||
|
9 H :dyy -0.0020 -0.0053 -0.0003 -0.0072 0.0045 0.0151 -0.0167
|
|||
|
10 H :dzz -0.0010 0.0060 -0.0000 -0.0137 -0.0012 -0.0145 -0.0409
|
|||
|
11 H :dxx -0.0176 -0.0160 -0.0032 -0.1168 0.0092 0.0341 -0.5003
|
|||
|
12 H :dyy -0.0176 -0.0160 0.0032 -0.1168 0.0092 0.0341 -0.5003
|
|||
|
13 H :dzz -0.0185 -0.0336 -0.0000 -0.1817 0.1363 0.4961 -0.5578
|
|||
|
14 H :fxxz -0.0205 -0.0703 0.0006 -0.1774 -0.0040 0.0917 0.1530
|
|||
|
15 H :fyyz -0.0205 -0.0703 -0.0006 -0.1774 -0.0040 0.0917 0.1530
|
|||
|
16 H :fzzz -0.0199 -0.0628 0.0000 -0.1941 0.0027 0.1107 0.1365
|
|||
|
17 Cl :s -0.0127 0.0065 -0.0000 -0.0035 0.0285 -0.0131 -0.0033
|
|||
|
18 Cl :s -0.2161 0.1116 0.0000 -0.0627 0.5437 -0.2635 -0.0643
|
|||
|
19 Cl :s -0.3565 0.0458 0.0000 -0.2115 2.0321 -1.0767 -0.1903
|
|||
|
20 Cl :s 4.2818 -2.8928 -0.0000 1.7639 -10.5265 6.9604 1.6617
|
|||
|
21 Cl :s -1.7113 -0.3477 0.0000 -0.9659 10.4527 -8.9175 -2.3997
|
|||
|
22 Cl :s -11.6078 13.0214 0.0000 -3.8872 14.2777 -14.4638 -3.1472
|
|||
|
23 Cl :pz 0.2410 0.7207 -0.0000 -0.3019 -0.2521 -0.0396 -0.9807
|
|||
|
24 Cl :pz 1.1787 3.0047 -0.0000 -0.9874 -0.4873 0.3310 -3.1447
|
|||
|
25 Cl :pz -1.3396 -3.3792 0.0000 1.8851 2.2103 0.6094 5.9015
|
|||
|
26 Cl :pz 2.5308 5.5895 -0.0000 -4.1111 -3.7337 2.3716 -11.0758
|
|||
|
27 Cl :pz -0.6191 -3.9315 0.0000 1.4009 0.7479 2.4184 2.3618
|
|||
|
28 Cl :dxx 0.1106 -0.0735 -0.0681 0.0898 -0.2854 0.1439 0.0729
|
|||
|
29 Cl :dyy 0.1106 -0.0735 0.0681 0.0898 -0.2854 0.1439 0.0729
|
|||
|
30 Cl :dzz 0.1448 -0.0701 0.0000 -0.0759 -0.2526 0.1019 -0.0176
|
|||
|
31 Cl :dxx 0.5772 -0.4074 -0.0526 0.2220 -1.4013 0.9718 0.1524
|
|||
|
32 Cl :dyy 0.5772 -0.4074 0.0526 0.2220 -1.4013 0.9718 0.1524
|
|||
|
33 Cl :dzz 0.5602 -0.3756 -0.0000 0.3155 -1.4835 0.9638 0.3658
|
|||
|
34 Cl :dxx 1.9441 -1.8324 -0.4867 1.0189 -3.4368 2.6736 0.3724
|
|||
|
35 Cl :dyy 1.9441 -1.8324 0.4867 1.0189 -3.4368 2.6736 0.3724
|
|||
|
36 Cl :dzz 2.1741 -1.2667 -0.0000 0.1234 -4.5543 -0.1712 0.5305
|
|||
|
37 Cl :fxxz -0.0130 -0.0224 -0.0004 0.0203 0.0320 0.0136 0.0524
|
|||
|
38 Cl :fyyz -0.0130 -0.0224 0.0004 0.0203 0.0320 0.0136 0.0524
|
|||
|
39 Cl :fzzz -0.0090 -0.0079 -0.0000 0.0015 0.0244 0.0153 0.0315
|
|||
|
40 Cl :fxxz -0.3354 -0.7399 0.0063 0.4794 0.6272 0.1022 1.5195
|
|||
|
41 Cl :fyyz -0.3354 -0.7399 -0.0063 0.4794 0.6272 0.1022 1.5195
|
|||
|
42 Cl :fzzz -0.3643 -0.8143 0.0000 0.5052 0.7857 0.5100 1.5222
|
|||
|
43 Cl :g500 0.0321 -0.0175 0.0084 0.0135 -0.0814 0.0379 0.0257
|
|||
|
44 Cl :g500 0.0641 -0.0350 -0.0000 0.0271 -0.1627 0.0758 0.0514
|
|||
|
45 Cl :g500 0.0658 -0.0478 0.0069 0.0220 -0.1409 0.0900 0.0042
|
|||
|
46 Cl :g500 0.0321 -0.0175 -0.0084 0.0135 -0.0814 0.0379 0.0257
|
|||
|
47 Cl :g500 0.0658 -0.0478 -0.0069 0.0220 -0.1409 0.0900 0.0042
|
|||
|
48 Cl :g500 0.0358 -0.0266 0.0000 0.0112 -0.0746 0.0042 0.0033
|
|||
|
|
|||
|
Orbital 15
|
|||
|
28 Cl :dxx -0.4622
|
|||
|
29 Cl :dyy 0.4622
|
|||
|
31 Cl :dxx 0.8069
|
|||
|
32 Cl :dyy -0.8069
|
|||
|
34 Cl :dxx 0.5125
|
|||
|
35 Cl :dyy -0.5125
|
|||
|
43 Cl :g500 -0.1498
|
|||
|
45 Cl :g500 -0.1507
|
|||
|
46 Cl :g500 0.1498
|
|||
|
47 Cl :g500 0.1507
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 H :px -0.0000 -0.0058 -0.0111 -0.4310 -0.7071 -0.0871 0.7037
|
|||
|
2 H :px -0.0000 0.0055 0.0384 1.5436 2.6029 0.3479 -2.6692
|
|||
|
3 H :px -0.0000 -0.0238 -0.0049 -0.9034 -2.0626 -0.2937 0.3164
|
|||
|
4 H :dxz -0.0000 -0.0008 0.0006 -0.0024 0.0114 -0.0013 0.0178
|
|||
|
5 H :dxz -0.0000 -0.0036 0.0017 0.0023 -0.0784 -0.0258 -0.1104
|
|||
|
6 H :fxxx -0.0000 -0.0013 -0.0051 -0.1603 -0.2634 -0.0302 0.2683
|
|||
|
7 H :fxyy -0.0000 -0.0013 -0.0051 -0.1603 -0.2634 -0.0302 0.2683
|
|||
|
8 H :fxzz 0.0000 -0.0018 0.0009 -0.1635 -0.2680 -0.0505 0.2805
|
|||
|
9 Cl :px -0.9999 0.0078 -1.2294 0.0252 0.0290 3.3022 0.1713
|
|||
|
10 Cl :px 0.0036 -0.9465 -4.7237 0.1398 0.1864 10.6032 0.6055
|
|||
|
11 Cl :px 0.0008 -0.0259 5.3586 -0.0918 0.0975 -15.9777 -0.6193
|
|||
|
12 Cl :px -0.0005 0.0236 -8.5224 0.1589 -0.3763 26.4411 0.7222
|
|||
|
13 Cl :px -0.0005 -0.0327 3.2893 0.2393 0.5443 -4.8413 -0.2668
|
|||
|
14 Cl :dxz 0.0029 0.0055 0.0067 0.1371 -0.1047 -0.0354 0.7400
|
|||
|
15 Cl :dxz -0.0080 -0.0037 -0.0277 -0.0090 -0.0700 0.0740 -1.3057
|
|||
|
16 Cl :dxz 0.0001 0.0088 -0.0297 0.5185 -1.2563 -0.1082 -1.0059
|
|||
|
17 Cl :fxxx -0.0002 0.0008 0.0175 0.0024 0.0077 -0.0678 -0.0018
|
|||
|
18 Cl :fxyy -0.0002 0.0008 0.0175 0.0024 0.0077 -0.0678 -0.0018
|
|||
|
19 Cl :fxzz -0.0004 -0.0010 0.0141 -0.0105 -0.0129 -0.0669 0.0109
|
|||
|
20 Cl :fxxx -0.0001 -0.0031 1.1475 -0.0212 0.0531 -3.6267 -0.0604
|
|||
|
21 Cl :fxyy -0.0001 -0.0031 1.1475 -0.0212 0.0531 -3.6267 -0.0604
|
|||
|
22 Cl :fxzz 0.0000 -0.0076 1.1470 -0.0082 0.1175 -3.6252 -0.2603
|
|||
|
23 Cl :g500 0.0008 0.0007 0.0039 0.0011 0.0173 -0.0090 0.2480
|
|||
|
24 Cl :g500 0.0008 0.0007 0.0039 0.0011 0.0173 -0.0090 0.2480
|
|||
|
25 Cl :g500 0.0008 0.0010 0.0059 0.0073 0.0091 -0.0160 0.2378
|
|||
|
|
|||
|
Orbital 8 9 10 11 12
|
|||
|
1 H :px 0.0000 -0.6006 -2.1739 -0.2968 -0.2005
|
|||
|
2 H :px -0.0000 2.3140 8.3027 1.1465 0.8492
|
|||
|
3 H :px -0.0000 -1.6612 -1.5106 -0.3261 1.4875
|
|||
|
4 H :dxz -0.0000 0.0137 0.0235 0.0044 -0.1657
|
|||
|
5 H :dxz -0.0000 -0.2234 -0.1123 -0.0274 1.8677
|
|||
|
6 H :fxxx -0.0007 -0.2248 -0.8237 -0.1103 -0.0706
|
|||
|
7 H :fxyy 0.0021 -0.2248 -0.8237 -0.1103 -0.0706
|
|||
|
8 H :fxzz -0.0000 -0.2585 -0.8034 -0.1159 -0.0534
|
|||
|
9 Cl :px 0.0000 0.2234 -0.2732 0.9836 0.0225
|
|||
|
10 Cl :px 0.0000 0.6734 -1.0540 4.5862 0.0553
|
|||
|
11 Cl :px -0.0000 -0.7713 1.7951 -11.3564 -0.5436
|
|||
|
12 Cl :px -0.0000 0.8885 -3.7929 30.8218 1.0148
|
|||
|
13 Cl :px -0.0000 0.1147 0.7182 -2.6616 -0.2286
|
|||
|
14 Cl :dxz -0.0000 0.4756 0.2561 0.0535 0.3920
|
|||
|
15 Cl :dxz 0.0000 -0.7219 -0.3674 -0.0879 -0.6398
|
|||
|
16 Cl :dxz -0.0000 -1.2932 -0.0985 -0.1019 1.1553
|
|||
|
17 Cl :fxxx 0.0217 0.0152 0.0079 -0.1854 -0.0254
|
|||
|
18 Cl :fxyy -0.0650 0.0152 0.0079 -0.1854 -0.0254
|
|||
|
19 Cl :fxzz 0.0000 -0.0510 0.0608 -0.1747 0.0770
|
|||
|
20 Cl :fxxx -0.2167 -0.2696 0.6265 -4.1936 -0.0931
|
|||
|
21 Cl :fxyy 0.6501 -0.2696 0.6265 -4.1936 -0.0931
|
|||
|
22 Cl :fxzz -0.0000 0.6556 0.0669 -4.1983 -1.0884
|
|||
|
23 Cl :g500 0.0008 0.1553 0.0679 0.0168 0.1010
|
|||
|
24 Cl :g500 -0.0025 0.1553 0.0679 0.0168 0.1010
|
|||
|
25 Cl :g500 -0.0000 0.1303 0.0604 0.0124 0.1191
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 H :py -0.0000 -0.0058 -0.0111 -0.4310 -0.7071 -0.0871 0.7037
|
|||
|
2 H :py -0.0000 0.0055 0.0384 1.5436 2.6029 0.3479 -2.6692
|
|||
|
3 H :py -0.0000 -0.0238 -0.0049 -0.9034 -2.0626 -0.2937 0.3164
|
|||
|
4 H :dyz -0.0000 -0.0008 0.0006 -0.0024 0.0114 -0.0013 0.0178
|
|||
|
5 H :dyz -0.0000 -0.0036 0.0017 0.0023 -0.0784 -0.0258 -0.1104
|
|||
|
6 H :fxxy -0.0000 -0.0013 -0.0051 -0.1603 -0.2634 -0.0302 0.2683
|
|||
|
7 H :fyyy -0.0000 -0.0013 -0.0051 -0.1603 -0.2634 -0.0302 0.2683
|
|||
|
8 H :fyzz 0.0000 -0.0018 0.0009 -0.1635 -0.2680 -0.0505 0.2805
|
|||
|
9 Cl :py -0.9999 0.0078 -1.2294 0.0252 0.0290 3.3022 0.1713
|
|||
|
10 Cl :py 0.0036 -0.9465 -4.7237 0.1398 0.1864 10.6032 0.6055
|
|||
|
11 Cl :py 0.0008 -0.0259 5.3586 -0.0918 0.0975 -15.9777 -0.6193
|
|||
|
12 Cl :py -0.0005 0.0236 -8.5224 0.1589 -0.3763 26.4411 0.7222
|
|||
|
13 Cl :py -0.0005 -0.0327 3.2893 0.2393 0.5443 -4.8413 -0.2668
|
|||
|
14 Cl :dyz 0.0029 0.0055 0.0067 0.1371 -0.1047 -0.0354 0.7400
|
|||
|
15 Cl :dyz -0.0080 -0.0037 -0.0277 -0.0090 -0.0700 0.0740 -1.3057
|
|||
|
16 Cl :dyz 0.0001 0.0088 -0.0297 0.5185 -1.2563 -0.1082 -1.0059
|
|||
|
17 Cl :fxxy -0.0002 0.0008 0.0175 0.0024 0.0077 -0.0678 -0.0018
|
|||
|
18 Cl :fyyy -0.0002 0.0008 0.0175 0.0024 0.0077 -0.0678 -0.0018
|
|||
|
19 Cl :fyzz -0.0004 -0.0010 0.0141 -0.0105 -0.0129 -0.0669 0.0109
|
|||
|
20 Cl :fxxy -0.0001 -0.0031 1.1475 -0.0212 0.0531 -3.6267 -0.0604
|
|||
|
21 Cl :fyyy -0.0001 -0.0031 1.1475 -0.0212 0.0531 -3.6267 -0.0604
|
|||
|
22 Cl :fyzz 0.0000 -0.0076 1.1470 -0.0082 0.1175 -3.6252 -0.2603
|
|||
|
23 Cl :g500 0.0008 0.0007 0.0039 0.0011 0.0173 -0.0090 0.2480
|
|||
|
24 Cl :g500 0.0008 0.0007 0.0039 0.0011 0.0173 -0.0090 0.2480
|
|||
|
25 Cl :g500 0.0008 0.0010 0.0059 0.0073 0.0091 -0.0160 0.2378
|
|||
|
|
|||
|
Orbital 8 9 10 11 12
|
|||
|
1 H :py 0.0000 -0.6006 -2.1739 -0.2968 -0.2005
|
|||
|
2 H :py -0.0000 2.3140 8.3027 1.1465 0.8492
|
|||
|
3 H :py 0.0000 -1.6612 -1.5106 -0.3261 1.4875
|
|||
|
4 H :dyz -0.0000 0.0137 0.0235 0.0044 -0.1657
|
|||
|
5 H :dyz 0.0000 -0.2234 -0.1123 -0.0274 1.8677
|
|||
|
6 H :fxxy 0.0021 -0.2248 -0.8237 -0.1103 -0.0706
|
|||
|
7 H :fyyy -0.0007 -0.2248 -0.8237 -0.1103 -0.0706
|
|||
|
8 H :fyzz 0.0000 -0.2585 -0.8034 -0.1159 -0.0534
|
|||
|
9 Cl :py -0.0000 0.2234 -0.2732 0.9836 0.0225
|
|||
|
10 Cl :py -0.0000 0.6734 -1.0540 4.5862 0.0553
|
|||
|
11 Cl :py 0.0000 -0.7713 1.7951 -11.3564 -0.5436
|
|||
|
12 Cl :py 0.0000 0.8885 -3.7929 30.8218 1.0148
|
|||
|
13 Cl :py 0.0000 0.1147 0.7182 -2.6616 -0.2286
|
|||
|
14 Cl :dyz -0.0000 0.4756 0.2561 0.0535 0.3920
|
|||
|
15 Cl :dyz 0.0000 -0.7219 -0.3674 -0.0879 -0.6398
|
|||
|
16 Cl :dyz 0.0000 -1.2932 -0.0985 -0.1019 1.1553
|
|||
|
17 Cl :fxxy -0.0650 0.0152 0.0079 -0.1854 -0.0254
|
|||
|
18 Cl :fyyy 0.0217 0.0152 0.0079 -0.1854 -0.0254
|
|||
|
19 Cl :fyzz -0.0000 -0.0510 0.0608 -0.1747 0.0770
|
|||
|
20 Cl :fxxy 0.6501 -0.2696 0.6265 -4.1936 -0.0931
|
|||
|
21 Cl :fyyy -0.2167 -0.2696 0.6265 -4.1936 -0.0931
|
|||
|
22 Cl :fyzz 0.0000 0.6556 0.0669 -4.1983 -1.0884
|
|||
|
23 Cl :g500 -0.0025 0.1553 0.0679 0.0168 0.1010
|
|||
|
24 Cl :g500 0.0008 0.1553 0.0679 0.0168 0.1010
|
|||
|
25 Cl :g500 0.0000 0.1303 0.0604 0.0124 0.1191
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 H :dxy -0.0006 -0.0002 0.0340 -0.1406 0.0000 0.0230 0.0430
|
|||
|
2 H :dxy 0.0065 -0.0101 -0.2216 1.1495 0.0000 -0.1035 -0.2978
|
|||
|
3 H :fxyz -0.0013 -0.0049 0.0173 -0.0052 0.0000 0.0717 0.1373
|
|||
|
4 Cl :dxy 0.1363 -0.9244 0.0139 -0.0024 0.0000 -0.3742 0.0894
|
|||
|
5 Cl :dxy 0.1052 1.6138 -0.0071 0.0007 -0.0000 -2.3264 0.8302
|
|||
|
6 Cl :dxy 0.9733 1.0250 0.0509 -0.2750 0.0000 -0.5602 0.2588
|
|||
|
7 Cl :fxyz 0.0008 0.0040 -0.0948 -0.0401 0.0000 -0.1324 -0.4310
|
|||
|
8 Cl :fxyz -0.0125 0.0091 0.9628 0.6166 -0.0000 0.0465 0.1430
|
|||
|
9 Cl :g500 -0.0168 -0.2997 0.0014 -0.0011 -0.2887 0.3756 -0.2360
|
|||
|
10 Cl :g500 -0.0168 -0.2997 0.0014 -0.0011 0.2887 0.3756 -0.2360
|
|||
|
11 Cl :g500 -0.0138 -0.3014 0.0008 0.0436 0.0000 0.5730 0.4220
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 H :dxy 0.0076 0.1106 -1.2425
|
|||
|
2 H :dxy -0.2795 0.2184 0.7391
|
|||
|
3 H :fxyz -0.0128 1.0672 0.1734
|
|||
|
4 Cl :dxy 0.0084 0.0529 -0.3032
|
|||
|
5 Cl :dxy -0.0369 0.0528 1.0587
|
|||
|
6 Cl :dxy 0.0639 -0.0156 -0.1301
|
|||
|
7 Cl :fxyz 1.1891 0.0956 -0.0484
|
|||
|
8 Cl :fxyz -0.7674 0.2255 0.1956
|
|||
|
9 Cl :g500 -0.0426 0.0245 -0.0958
|
|||
|
10 Cl :g500 -0.0426 0.0245 -0.0958
|
|||
|
11 Cl :g500 0.2785 -0.3457 -0.1779
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 1.41 seconds
|
|||
|
Total wall time used in SIRIUS : 0.37 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 19:14:36 2020
|
|||
|
Host name : nazare070.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 307
|
|||
|
Number of t2 amplitudes : 108108
|
|||
|
Total number of amplitudes in ccsd : 108415
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -460.4653666230133808
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -460.4653282214558772
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -460.4666087824000442
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -460.4667081565791591
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -460.4666644560704185
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -460.4666667543215794
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -460.4666679740789732
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -460.4666676308781916
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -460.4666675790051613
|
|||
|
Iter. 9: Coupled cluster CC2 energy : -460.4666675957749931
|
|||
|
Iter. 10: Coupled cluster CC2 energy : -460.4666675984165636
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -460.466667598417
|
|||
|
Final 2-norm of the CC vector function: 1.14937442D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.1095117127
|
|||
|
|
|||
|
Total MP2 energy: -460.4653666230
|
|||
|
|
|||
|
Total CC2 energy: -460.4666675984
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating singlet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
E-intermediates calculated
|
|||
|
Fock-intermediate calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
|||
|
* *
|
|||
|
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------+
|
|||
|
! CC2 Excitation Energies !
|
|||
|
+--------------------------+
|
|||
|
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108415
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.173
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.239
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.285
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4488586467 12.2140650905
|
|||
|
2 0.5109782573 13.9044256814
|
|||
|
3 0.5553635332 15.1122104781
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -460.017808951747327
|
|||
|
@@ 1 2 -459.955689341152208
|
|||
|
@@ 1 3 -459.911304065215859
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2141 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8628 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1372 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5565
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 173 | | 0.914575 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.040114 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.043231 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.037801 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.037801 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9180
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196838
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035424
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9044 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3652 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6348 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0790
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | 0.686592 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.686592 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.047486 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.047486 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9733
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197348
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032464
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1122 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2538 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7462 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9510
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 2 2 | 240 | | 0.683197 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.683197 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.012345 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | 0.010205 |
|
|||
|
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | -0.010144 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.018433 |
|
|||
|
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | -0.017446 |
|
|||
|
| 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | 0.010801 |
|
|||
|
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | 0.008470 |
|
|||
|
| 2 1 2 1 | 7 2 2 5 | 245 174 | 30064 | -0.007354 |
|
|||
|
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | -0.015289 |
|
|||
|
| 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | -0.009473 |
|
|||
|
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.016407 |
|
|||
|
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.012364 |
|
|||
|
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.009262 |
|
|||
|
| 2 1 2 1 | 2 8 2 5 | 240 180 | 28860 | -0.008879 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.012345 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | -0.010205 |
|
|||
|
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | 0.010144 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.018433 |
|
|||
|
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | 0.017446 |
|
|||
|
| 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.010801 |
|
|||
|
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | -0.008470 |
|
|||
|
| 3 1 3 1 | 7 2 2 5 | 291 174 | 42369 | 0.007354 |
|
|||
|
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.015289 |
|
|||
|
| 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | 0.009473 |
|
|||
|
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.016407 |
|
|||
|
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.012364 |
|
|||
|
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.009262 |
|
|||
|
| 3 1 3 1 | 2 8 2 5 | 286 180 | 40935 | 0.008879 |
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.009268 |
|
|||
|
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | 0.028892 |
|
|||
|
| 2 2 2 2 | 3 1 2 2 | 241 239 | 29159 | 0.008684 |
|
|||
|
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | -0.012470 |
|
|||
|
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | -0.011676 |
|
|||
|
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.019303 |
|
|||
|
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | 0.017717 |
|
|||
|
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | -0.011955 |
|
|||
|
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.016750 |
|
|||
|
| 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | -0.007525 |
|
|||
|
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | -0.008815 |
|
|||
|
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | -0.019492 |
|
|||
|
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | 0.019492 |
|
|||
|
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | 0.009796 |
|
|||
|
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | -0.009796 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.009268 |
|
|||
|
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | -0.028892 |
|
|||
|
| 3 3 3 3 | 3 1 2 2 | 287 285 | 41326 | -0.008684 |
|
|||
|
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | 0.012470 |
|
|||
|
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | 0.011676 |
|
|||
|
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.019303 |
|
|||
|
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | -0.017717 |
|
|||
|
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | 0.011955 |
|
|||
|
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.016750 |
|
|||
|
| 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | 0.007525 |
|
|||
|
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | 0.008815 |
|
|||
|
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | 0.008860 |
|
|||
|
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | 0.025683 |
|
|||
|
| 2 2 1 1 | 3 2 5 4 | 95 71 | 51814 | -0.007217 |
|
|||
|
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | 0.009798 |
|
|||
|
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | -0.009155 |
|
|||
|
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | 0.012455 |
|
|||
|
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | -0.017161 |
|
|||
|
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | 0.010380 |
|
|||
|
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.010207 |
|
|||
|
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | 0.007783 |
|
|||
|
| 1 2 2 1 | 9 2 2 5 | 167 94 | 61233 | -0.007036 |
|
|||
|
| 1 2 2 1 | 1 3 2 5 | 159 95 | 59934 | -0.006730 |
|
|||
|
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | 0.028015 |
|
|||
|
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | -0.012355 |
|
|||
|
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | -0.008257 |
|
|||
|
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.015607 |
|
|||
|
| 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | -0.010141 |
|
|||
|
| 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.007917 |
|
|||
|
| 1 1 2 2 | 9 5 2 2 | 167 163 | 61302 | 0.011237 |
|
|||
|
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.017165 |
|
|||
|
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.017635 |
|
|||
|
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | -0.008860 |
|
|||
|
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.025683 |
|
|||
|
| 3 3 1 1 | 3 2 5 4 | 95 71 | 76790 | 0.007217 |
|
|||
|
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | -0.009798 |
|
|||
|
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | -0.028015 |
|
|||
|
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | 0.012355 |
|
|||
|
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | 0.008257 |
|
|||
|
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.015607 |
|
|||
|
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | 0.009155 |
|
|||
|
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | -0.012455 |
|
|||
|
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | -0.017161 |
|
|||
|
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | -0.010380 |
|
|||
|
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.010207 |
|
|||
|
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | 0.007783 |
|
|||
|
| 1 3 3 1 | 9 2 2 5 | 189 94 | 90114 | 0.007036 |
|
|||
|
| 1 3 3 1 | 1 3 2 5 | 181 95 | 88639 | 0.006730 |
|
|||
|
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.017635 |
|
|||
|
| 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | -0.010141 |
|
|||
|
| 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.007917 |
|
|||
|
| 1 1 3 3 | 9 5 2 2 | 189 185 | 90205 | 0.011237 |
|
|||
|
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.017165 |
|
|||
|
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | -0.014803 |
|
|||
|
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | 0.007772 |
|
|||
|
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.008925 |
|
|||
|
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | 0.014803 |
|
|||
|
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | -0.007772 |
|
|||
|
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.008925 |
|
|||
|
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | 0.012068 |
|
|||
|
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | 0.008671 |
|
|||
|
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | -0.008671 |
|
|||
|
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | -0.012068 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9762
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197235
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006629
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216523
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.173
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.239
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.285
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3584916041 9.7550527745
|
|||
|
2 0.4773366946 12.9889921931
|
|||
|
3 0.4975307821 13.5385012688
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -460.108175994342048
|
|||
|
@@ 1 2 -459.989330903861116
|
|||
|
@@ 1 3 -459.969136816287858
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.7551 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3426 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1863 % / 0.4712 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.2926
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 173 | | 0.847127 |
|
|||
|
| 1 1 | 2 5 | 174 | | -0.350758 |
|
|||
|
| 1 1 | 3 5 | 175 | | 0.210357 |
|
|||
|
| 1 1 | 4 5 | 176 | | 0.299689 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.004083 |
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.012719 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.006723 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.015625 |
|
|||
|
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.010406 |
|
|||
|
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.008921 |
|
|||
|
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.005821 |
|
|||
|
| 1 1 1 1 | 6 1 5 4 | 178 130 | (+) 15883 | -0.003629 |
|
|||
|
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.008087 |
|
|||
|
| 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.006687 |
|
|||
|
| 1 1 1 1 | 9 1 5 4 | 181 130 | (-) 16420 | -0.004329 |
|
|||
|
| 1 1 1 1 | 12 1 5 4 | 184 130 | (-) 16966 | 0.003794 |
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | 0.005884 |
|
|||
|
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.003738 |
|
|||
|
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.003621 |
|
|||
|
| 1 1 1 1 | 6 3 5 4 | 178 132 | (-) 15885 | -0.003338 |
|
|||
|
| 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | 0.004650 |
|
|||
|
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | -0.005190 |
|
|||
|
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.003876 |
|
|||
|
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.004252 |
|
|||
|
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.004162 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.004111 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.006540 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.006186 |
|
|||
|
| 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | 0.005305 |
|
|||
|
| 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | -0.008740 |
|
|||
|
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | -0.004480 |
|
|||
|
| 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | -0.005580 |
|
|||
|
| 1 1 1 1 | 9 2 5 5 | 181 174 | (-) 16464 | 0.003507 |
|
|||
|
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.004465 |
|
|||
|
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.007718 |
|
|||
|
| 1 1 1 1 | 12 4 5 5 | 184 176 | (-) 17012 | -0.003513 |
|
|||
|
| 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | -0.005305 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.009346 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.015487 |
|
|||
|
| 2 1 2 1 | 3 1 2 4 | 241 130 | (+) 29050 | -0.003722 |
|
|||
|
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.005863 |
|
|||
|
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.003917 |
|
|||
|
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.006783 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 240 131 | (+) 28811 | -0.003632 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.006013 |
|
|||
|
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.003244 |
|
|||
|
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | 0.004679 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.011970 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.012681 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.004152 |
|
|||
|
| 2 1 2 1 | 3 1 2 5 | 241 173 | (+) 29093 | -0.003796 |
|
|||
|
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.005804 |
|
|||
|
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.006055 |
|
|||
|
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.004909 |
|
|||
|
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.003729 |
|
|||
|
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.005268 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.008356 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.006618 |
|
|||
|
| 2 1 2 1 | 3 6 2 5 | 241 178 | (+) 29098 | 0.003373 |
|
|||
|
| 2 1 2 1 | 1 8 2 5 | 239 180 | (-) 28621 | -0.003295 |
|
|||
|
| 2 1 2 1 | 2 8 2 5 | 240 180 | (+) 28860 | -0.003326 |
|
|||
|
| 2 1 2 1 | 2 12 2 5 | 240 184 | (+) 28864 | 0.003799 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.009346 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.015487 |
|
|||
|
| 3 1 3 1 | 3 1 2 4 | 287 130 | (+) 41171 | -0.003722 |
|
|||
|
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.005863 |
|
|||
|
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.003917 |
|
|||
|
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.006783 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 286 131 | (+) 40886 | -0.003632 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.006013 |
|
|||
|
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.003244 |
|
|||
|
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | 0.004679 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.011970 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.012681 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.004152 |
|
|||
|
| 3 1 3 1 | 3 1 2 5 | 287 173 | (+) 41214 | -0.003796 |
|
|||
|
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.005804 |
|
|||
|
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.006055 |
|
|||
|
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.004909 |
|
|||
|
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.003729 |
|
|||
|
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.005268 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.008356 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.006618 |
|
|||
|
| 3 1 3 1 | 3 6 2 5 | 287 178 | (+) 41219 | 0.003373 |
|
|||
|
| 3 1 3 1 | 1 8 2 5 | 285 180 | (-) 40650 | -0.003295 |
|
|||
|
| 3 1 3 1 | 2 8 2 5 | 286 180 | (+) 40935 | -0.003326 |
|
|||
|
| 3 1 3 1 | 2 12 2 5 | 286 184 | (+) 40939 | 0.003799 |
|
|||
|
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.004125 |
|
|||
|
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.005851 |
|
|||
|
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.003428 |
|
|||
|
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | -0.003749 |
|
|||
|
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.003961 |
|
|||
|
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.003517 |
|
|||
|
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.006098 |
|
|||
|
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.003961 |
|
|||
|
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.005268 |
|
|||
|
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.006098 |
|
|||
|
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.005207 |
|
|||
|
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.005207 |
|
|||
|
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.004125 |
|
|||
|
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.003961 |
|
|||
|
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.005268 |
|
|||
|
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.006098 |
|
|||
|
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.005851 |
|
|||
|
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.003428 |
|
|||
|
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | -0.003749 |
|
|||
|
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.003961 |
|
|||
|
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.003517 |
|
|||
|
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.006098 |
|
|||
|
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.005207 |
|
|||
|
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.005207 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9894
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199341
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003243
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.9890 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3032 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2731 % / 0.4237 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.9376
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | 0.665460 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.665460 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.028688 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9415
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199302
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016695
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.5385 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1463 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2254 % / 0.6284 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7765
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | -0.677883 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.677883 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.035323 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9593
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199144
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018480
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101465
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.159
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.160
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.161
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2856327772 7.7724632421
|
|||
|
2 0.4285706016 11.6619993017
|
|||
|
3 0.4749740075 12.9247002081
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -460.181034821261733
|
|||
|
@@ 2 2 -460.038096996800618
|
|||
|
@@ 2 3 -459.991693590904902
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7725 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5088 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4912 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2577
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.917864 |
|
|||
|
| 1 2 | 2 2 | 160 | | -0.234093 |
|
|||
|
| 1 2 | 4 2 | 162 | | 0.222835 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.055808 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.038767 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.051246 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.041580 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196478
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037369
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6620 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5497 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4503 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2899
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.261181 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.716926 |
|
|||
|
| 1 2 | 3 2 | 161 | | -0.596944 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.045158 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.050325 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9711
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196519
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037150
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.9247 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6938 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3062 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4080
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 160 | | 0.609696 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.760866 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.060616 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.043280 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.041048 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9787
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196666
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036366
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 202707
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.159
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.160
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.161
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2637914170 7.1781295979
|
|||
|
2 0.4072344282 11.0814124893
|
|||
|
3 0.4662997795 12.6886624568
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -460.202876181466308
|
|||
|
@@ 2 2 -460.059433170216948
|
|||
|
@@ 2 3 -460.000367818924133
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1781 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0555 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2284 % / 0.7161 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2409
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.899528 |
|
|||
|
| 1 2 | 2 2 | 160 | | -0.295932 |
|
|||
|
| 1 2 | 4 2 | 162 | | 0.257291 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.023649 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.025353 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9819
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199053
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019437
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0814 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0393 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2702 % / 0.6904 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1535
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.314935 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.669575 |
|
|||
|
| 1 2 | 3 2 | 161 | | -0.637717 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 10 12 2 3 | 33 98 | (-) 21664 | 0.003950 |
|
|||
|
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.006242 |
|
|||
|
| 1 1 2 1 | 14 10 1 3 | 129 96 | (-) 21314 | 0.004302 |
|
|||
|
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.005657 |
|
|||
|
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.004680 |
|
|||
|
| 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | 0.005172 |
|
|||
|
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | 0.008944 |
|
|||
|
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.004796 |
|
|||
|
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.008371 |
|
|||
|
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004627 |
|
|||
|
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.004431 |
|
|||
|
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.004578 |
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.012583 |
|
|||
|
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.011539 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.008148 |
|
|||
|
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | 0.004330 |
|
|||
|
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.010860 |
|
|||
|
| 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | -0.007598 |
|
|||
|
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.006852 |
|
|||
|
| 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | 0.004175 |
|
|||
|
| 2 2 1 2 | 20 5 5 1 | 112 220 | (-) 48949 | -0.004045 |
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.009499 |
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.015624 |
|
|||
|
| 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | -0.006101 |
|
|||
|
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | 0.007596 |
|
|||
|
| 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.005925 |
|
|||
|
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.008042 |
|
|||
|
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.014982 |
|
|||
|
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | -0.005986 |
|
|||
|
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.012807 |
|
|||
|
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.004312 |
|
|||
|
| 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | -0.005077 |
|
|||
|
| 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | -0.005937 |
|
|||
|
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.005355 |
|
|||
|
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | -0.004118 |
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.012490 |
|
|||
|
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | -0.005062 |
|
|||
|
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | 0.006968 |
|
|||
|
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.008763 |
|
|||
|
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | 0.010379 |
|
|||
|
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | -0.006008 |
|
|||
|
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.005596 |
|
|||
|
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.007601 |
|
|||
|
| 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | 0.005240 |
|
|||
|
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | -0.006858 |
|
|||
|
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | -0.004086 |
|
|||
|
| 2 2 1 2 | 13 11 5 1 | 105 226 | (-) 50280 | 0.004563 |
|
|||
|
| 2 2 1 2 | 11 12 4 1 | 80 227 | (+) 50478 | -0.004267 |
|
|||
|
| 2 2 1 2 | 13 12 4 1 | 82 227 | (+) 50480 | 0.004070 |
|
|||
|
| 2 2 1 2 | 22 15 3 1 | 68 230 | (-) 51135 | 0.004432 |
|
|||
|
| 2 2 1 2 | 23 15 3 1 | 69 230 | (+) 51136 | 0.006695 |
|
|||
|
| 2 2 1 2 | 23 15 3 1 | 69 230 | (-) 51136 | -0.005851 |
|
|||
|
| 2 2 1 2 | 1 15 4 1 | 70 230 | (+) 51137 | -0.004491 |
|
|||
|
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.005736 |
|
|||
|
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | 0.005127 |
|
|||
|
| 2 2 1 2 | 5 19 5 1 | 97 234 | (-) 52056 | 0.003968 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.015954 |
|
|||
|
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.005828 |
|
|||
|
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.007342 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.013011 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.015293 |
|
|||
|
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.005322 |
|
|||
|
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.005947 |
|
|||
|
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | 0.006597 |
|
|||
|
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.006440 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.015604 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.015487 |
|
|||
|
| 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | -0.006771 |
|
|||
|
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.012042 |
|
|||
|
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | 0.012384 |
|
|||
|
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.005749 |
|
|||
|
| 1 2 2 2 | 41 5 1 1 | 156 220 | (-) 48993 | 0.006173 |
|
|||
|
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.008964 |
|
|||
|
| 1 2 2 2 | 34 6 2 1 | 192 221 | (-) 49252 | 0.003990 |
|
|||
|
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.006748 |
|
|||
|
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.004290 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.007037 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.014326 |
|
|||
|
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | -0.005677 |
|
|||
|
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | 0.007494 |
|
|||
|
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.006115 |
|
|||
|
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.006283 |
|
|||
|
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.011229 |
|
|||
|
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.005808 |
|
|||
|
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.010813 |
|
|||
|
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.004077 |
|
|||
|
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.004042 |
|
|||
|
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005603 |
|
|||
|
| 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | -0.004977 |
|
|||
|
| 1 2 2 2 | 20 15 1 1 | 135 230 | (-) 51202 | 0.004563 |
|
|||
|
| 1 2 2 2 | 23 15 2 1 | 181 230 | (+) 51248 | -0.004609 |
|
|||
|
| 1 2 2 2 | 23 15 2 1 | 181 230 | (-) 51248 | 0.005604 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.015697 |
|
|||
|
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | 0.006913 |
|
|||
|
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.007449 |
|
|||
|
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.004511 |
|
|||
|
| 4 2 3 2 | 6 13 1 1 | 207 228 | (+) 50828 | 0.004018 |
|
|||
|
| 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | -0.004074 |
|
|||
|
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.006115 |
|
|||
|
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.006283 |
|
|||
|
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.011229 |
|
|||
|
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.005808 |
|
|||
|
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.010813 |
|
|||
|
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.004042 |
|
|||
|
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.005736 |
|
|||
|
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.005127 |
|
|||
|
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.007601 |
|
|||
|
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.006357 |
|
|||
|
| 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | 0.004175 |
|
|||
|
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.004290 |
|
|||
|
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.004077 |
|
|||
|
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.006981 |
|
|||
|
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.007741 |
|
|||
|
| 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.005581 |
|
|||
|
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.006718 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9804
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199037
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003921
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6887 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9646 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2880 % / 0.7474 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7764
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 160 | | 0.645196 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.737794 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.021926 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.020861 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.023871 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9809
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198962
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020351
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101465
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.181
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.182
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.183
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2856327772 7.7724632421
|
|||
|
2 0.4285706016 11.6619993017
|
|||
|
3 0.4749740075 12.9247002081
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -460.181034821261676
|
|||
|
@@ 3 2 -460.038096996800562
|
|||
|
@@ 3 3 -459.991693590904902
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7725 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5088 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4912 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2577
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.917864 |
|
|||
|
| 1 3 | 2 2 | 182 | | -0.234093 |
|
|||
|
| 1 3 | 4 2 | 184 | | 0.222835 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.051246 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.055808 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.038767 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.041580 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196478
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037369
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6620 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5497 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4503 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2899
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.261181 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.716926 |
|
|||
|
| 1 3 | 3 2 | 183 | | -0.596944 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.050325 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.045158 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9711
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196519
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037150
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.9247 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6938 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3062 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4080
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 182 | | 0.609696 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.760866 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.041048 |
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.043280 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.060616 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9787
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196666
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036366
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 202707
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.181
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.182
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.183
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2637914170 7.1781295979
|
|||
|
2 0.4072344282 11.0814124893
|
|||
|
3 0.4662997795 12.6886624568
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -460.202876181466252
|
|||
|
@@ 3 2 -460.059433170216948
|
|||
|
@@ 3 3 -460.000367818924076
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1781 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0555 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2284 % / 0.7161 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2409
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.899528 |
|
|||
|
| 1 3 | 2 2 | 182 | | -0.295932 |
|
|||
|
| 1 3 | 4 2 | 184 | | 0.257291 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.025353 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.023649 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9819
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199053
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019437
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0814 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0393 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2702 % / 0.6904 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1535
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.314935 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.669575 |
|
|||
|
| 1 3 | 3 2 | 183 | | -0.637717 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 10 12 2 3 | 33 98 | (-) 21664 | 0.003950 |
|
|||
|
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.006242 |
|
|||
|
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.006115 |
|
|||
|
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.006283 |
|
|||
|
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.011229 |
|
|||
|
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.005808 |
|
|||
|
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.010813 |
|
|||
|
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.004042 |
|
|||
|
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.005736 |
|
|||
|
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.005127 |
|
|||
|
| 4 1 2 1 | 3 10 2 3 | 129 96 | (-) 21314 | 0.004302 |
|
|||
|
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.004680 |
|
|||
|
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.005657 |
|
|||
|
| 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | 0.005172 |
|
|||
|
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | 0.008944 |
|
|||
|
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.004796 |
|
|||
|
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.008371 |
|
|||
|
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004627 |
|
|||
|
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.004431 |
|
|||
|
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.006357 |
|
|||
|
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.004578 |
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.015954 |
|
|||
|
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.005828 |
|
|||
|
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.007342 |
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.015624 |
|
|||
|
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | 0.007596 |
|
|||
|
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.008042 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.015697 |
|
|||
|
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | 0.006913 |
|
|||
|
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.007449 |
|
|||
|
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.008964 |
|
|||
|
| 3 2 1 2 | 10 14 2 2 | 33 252 | (-) 56006 | 0.003990 |
|
|||
|
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.006748 |
|
|||
|
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.004290 |
|
|||
|
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.014982 |
|
|||
|
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | -0.005986 |
|
|||
|
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.012807 |
|
|||
|
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.004312 |
|
|||
|
| 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | -0.005077 |
|
|||
|
| 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | -0.005937 |
|
|||
|
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.005355 |
|
|||
|
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | -0.004118 |
|
|||
|
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.004042 |
|
|||
|
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.004511 |
|
|||
|
| 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | 0.005240 |
|
|||
|
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | -0.006858 |
|
|||
|
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | -0.004086 |
|
|||
|
| 3 2 1 2 | 2 21 3 2 | 48 259 | (+) 57582 | 0.004018 |
|
|||
|
| 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | -0.004074 |
|
|||
|
| 3 2 1 2 | 22 23 1 2 | 22 261 | (-) 58002 | 0.004563 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.012583 |
|
|||
|
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.011539 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.008148 |
|
|||
|
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | 0.004330 |
|
|||
|
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.005596 |
|
|||
|
| 4 2 2 2 | 6 22 2 2 | 132 260 | (-) 57889 | 0.004432 |
|
|||
|
| 4 2 2 2 | 7 22 2 2 | 133 260 | (+) 57890 | 0.006695 |
|
|||
|
| 4 2 2 2 | 7 22 2 2 | 133 260 | (-) 57890 | -0.005851 |
|
|||
|
| 4 2 2 2 | 8 22 2 2 | 134 260 | (+) 57891 | -0.004491 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.015293 |
|
|||
|
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.005947 |
|
|||
|
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.006440 |
|
|||
|
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.010860 |
|
|||
|
| 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | -0.007598 |
|
|||
|
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.006852 |
|
|||
|
| 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | -0.004175 |
|
|||
|
| 1 2 3 2 | 39 12 1 2 | 176 250 | (-) 55703 | -0.004045 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.015604 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.015487 |
|
|||
|
| 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | -0.006771 |
|
|||
|
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.012042 |
|
|||
|
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | 0.012384 |
|
|||
|
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.005749 |
|
|||
|
| 1 2 3 2 | 40 12 2 2 | 220 250 | (-) 55747 | 0.006173 |
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.014326 |
|
|||
|
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | 0.007494 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.012490 |
|
|||
|
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | -0.005062 |
|
|||
|
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | 0.006968 |
|
|||
|
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.008763 |
|
|||
|
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | 0.010379 |
|
|||
|
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | -0.006008 |
|
|||
|
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.006115 |
|
|||
|
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.006283 |
|
|||
|
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.011229 |
|
|||
|
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.005808 |
|
|||
|
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.010813 |
|
|||
|
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.004077 |
|
|||
|
| 1 2 3 2 | 35 18 2 2 | 215 256 | (-) 57080 | 0.004563 |
|
|||
|
| 1 2 3 2 | 7 19 1 2 | 144 257 | (+) 57232 | -0.004267 |
|
|||
|
| 1 2 3 2 | 9 19 1 2 | 146 257 | (+) 57234 | 0.004070 |
|
|||
|
| 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | -0.004977 |
|
|||
|
| 1 2 3 2 | 19 22 2 2 | 199 260 | (-) 57956 | 0.005604 |
|
|||
|
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.005736 |
|
|||
|
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | -0.005127 |
|
|||
|
| 1 3 3 3 | 24 3 1 1 | 161 264 | (-) 58810 | 0.003968 |
|
|||
|
| 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | 0.004175 |
|
|||
|
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.004290 |
|
|||
|
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.004077 |
|
|||
|
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.013011 |
|
|||
|
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.009499 |
|
|||
|
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.007037 |
|
|||
|
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.007601 |
|
|||
|
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.007741 |
|
|||
|
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005603 |
|
|||
|
| 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.005581 |
|
|||
|
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.006981 |
|
|||
|
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.007601 |
|
|||
|
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.006718 |
|
|||
|
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.005322 |
|
|||
|
| 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | 0.006101 |
|
|||
|
| 2 1 3 2 | 11 33 1 2 | 112 191 | (+) 96503 | 0.004609 |
|
|||
|
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | -0.006597 |
|
|||
|
| 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.005925 |
|
|||
|
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | 0.005677 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9804
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199037
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003921
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6887 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9646 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2880 % / 0.7474 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7764
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 182 | | 0.645196 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.737794 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.023871 |
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.020861 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.021926 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9809
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198962
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020351
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 95005
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.125
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 79
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 80
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5109782136 13.9044244941
|
|||
|
2 0.5139482372 13.9852429476
|
|||
|
3 0.5522632764 15.0278481990
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.955689384782431
|
|||
|
@@ 4 2 -459.952719361174388
|
|||
|
@@ 4 3 -459.914404322024495
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9044 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8653 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1347 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5589
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.684831 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.684823 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050487 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.044241 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.044241 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050487 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9731
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196840
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035410
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9852 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0205 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9795 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7064
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.680231 |
|
|||
|
| 3 2 | 1 2 | 79 | | -0.680229 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.041594 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.041594 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.041594 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.041594 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9656
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196998
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034523
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.0278 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2105 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7895 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9033
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 126 | | -0.677078 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.677068 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.008127 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 94 70 | 15481 | 0.006692 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.008127 |
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.010362 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.008964 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 70 94 | 20809 | -0.006693 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.010363 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.008964 |
|
|||
|
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.008883 |
|
|||
|
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.012476 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.027932 |
|
|||
|
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.010368 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.012340 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.027932 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.012340 |
|
|||
|
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.008268 |
|
|||
|
| 1 2 3 1 | 30 2 1 5 | 167 94 | 20906 | -0.006908 |
|
|||
|
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.015432 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.008267 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.015432 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.027932 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.008267 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.012340 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.015432 |
|
|||
|
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.008883 |
|
|||
|
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.012476 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.027932 |
|
|||
|
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.008267 |
|
|||
|
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.010368 |
|
|||
|
| 3 1 1 2 | 2 31 5 2 | 94 189 | 42018 | 0.006908 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.012340 |
|
|||
|
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.015433 |
|
|||
|
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.010733 |
|
|||
|
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.007779 |
|
|||
|
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | -0.011150 |
|
|||
|
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.007258 |
|
|||
|
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.007258 |
|
|||
|
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.010734 |
|
|||
|
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.010734 |
|
|||
|
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.007779 |
|
|||
|
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.007779 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.010734 |
|
|||
|
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.007779 |
|
|||
|
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | -0.011150 |
|
|||
|
| 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | 0.007257 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | -0.011150 |
|
|||
|
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | 0.011151 |
|
|||
|
| 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | -0.007258 |
|
|||
|
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.008829 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.017533 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.014863 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.015776 |
|
|||
|
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.009120 |
|
|||
|
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | -0.008633 |
|
|||
|
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.008829 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.016829 |
|
|||
|
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.010462 |
|
|||
|
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.009107 |
|
|||
|
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.011927 |
|
|||
|
| 4 1 1 1 | 2 41 1 4 | 2 170 | 74574 | 0.007387 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.013385 |
|
|||
|
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.009049 |
|
|||
|
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | -0.008020 |
|
|||
|
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.011976 |
|
|||
|
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.009979 |
|
|||
|
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.014668 |
|
|||
|
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.007715 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.009782 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.028218 |
|
|||
|
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | -0.009871 |
|
|||
|
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.007551 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.014013 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.011976 |
|
|||
|
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.007922 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008595 |
|
|||
|
| 3 1 2 1 | 12 5 2 5 | 90 177 | 75691 | -0.007291 |
|
|||
|
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.014669 |
|
|||
|
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.007714 |
|
|||
|
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.008829 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.009782 |
|
|||
|
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.012023 |
|
|||
|
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.010029 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.009849 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.014668 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.007714 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.019079 |
|
|||
|
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | -0.009871 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.011980 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.011976 |
|
|||
|
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.008761 |
|
|||
|
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.007463 |
|
|||
|
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.011976 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.009782 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.009782 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.017533 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.014863 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.015776 |
|
|||
|
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.009120 |
|
|||
|
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | 0.008634 |
|
|||
|
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.008829 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.007551 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.014013 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.011976 |
|
|||
|
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.007922 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.016829 |
|
|||
|
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.010462 |
|
|||
|
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.009107 |
|
|||
|
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.011928 |
|
|||
|
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.008761 |
|
|||
|
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.007463 |
|
|||
|
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.011976 |
|
|||
|
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.011976 |
|
|||
|
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.009979 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.019079 |
|
|||
|
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | 0.009871 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008595 |
|
|||
|
| 3 3 2 3 | 22 12 2 1 | 100 273 | 89813 | 0.007291 |
|
|||
|
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.012023 |
|
|||
|
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.010029 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.009850 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.014669 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.007714 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.011980 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.011976 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.028218 |
|
|||
|
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | 0.009871 |
|
|||
|
| 2 3 3 3 | 12 4 1 1 | 113 265 | 88650 | -0.007387 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.013385 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.009049 |
|
|||
|
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | 0.008020 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9677
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197191
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006681
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 189863
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.125
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 79
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 80
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4975302164 13.5384858747
|
|||
|
2 0.5151890517 14.0190072269
|
|||
|
3 0.5289398250 14.3931848031
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.969137382011866
|
|||
|
@@ 4 2 -459.951478546705061
|
|||
|
@@ 4 3 -459.937727773378526
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.5385 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1463 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2254 % / 0.6284 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7764
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.677881 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.677880 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.019185 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.019185 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9591
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199144
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018480
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0190 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0169 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2370 % / 0.7461 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0359
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | -0.688551 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.688555 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024246 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.024247 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9744
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199014
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019830
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3932 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2658 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1856 % / 0.5486 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.6278
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 126 | | 0.671235 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.671232 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003880 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.003726 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003879 |
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005039 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.004333 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.003727 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005039 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.004333 |
|
|||
|
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004205 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.008216 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004880 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005596 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.012948 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.005966 |
|
|||
|
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.003572 |
|
|||
|
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | -0.004832 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.003656 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.006996 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005596 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.012949 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.003656 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.005966 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.006996 |
|
|||
|
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004205 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.008216 |
|
|||
|
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.003572 |
|
|||
|
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | 0.004832 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004880 |
|
|||
|
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.004763 |
|
|||
|
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004583 |
|
|||
|
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | 0.005748 |
|
|||
|
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.003865 |
|
|||
|
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.003570 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | 0.005235 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | 0.005747 |
|
|||
|
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.004210 |
|
|||
|
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.003865 |
|
|||
|
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.003571 |
|
|||
|
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.005498 |
|
|||
|
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | 0.003579 |
|
|||
|
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004583 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.006034 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.005499 |
|
|||
|
| 1 1 3 2 | 23 33 1 2 | 160 191 | (+) 42530 | -0.004323 |
|
|||
|
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.003579 |
|
|||
|
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.004763 |
|
|||
|
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.003550 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.009578 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.008028 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.005380 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.005712 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.007049 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007418 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.007365 |
|
|||
|
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | -0.003775 |
|
|||
|
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004438 |
|
|||
|
| 4 1 1 1 | 9 38 3 4 | 31 167 | (+) 74162 | -0.003582 |
|
|||
|
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | 0.004151 |
|
|||
|
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.004323 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.004547 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.007724 |
|
|||
|
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.004830 |
|
|||
|
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.003893 |
|
|||
|
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.004122 |
|
|||
|
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.003460 |
|
|||
|
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.005486 |
|
|||
|
| 4 1 1 1 | 2 41 1 4 | 2 170 | (-) 74574 | -0.003683 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.005028 |
|
|||
|
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.004305 |
|
|||
|
| 4 1 1 1 | 7 2 3 5 | 29 174 | (-) 75189 | 0.003434 |
|
|||
|
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.003590 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.005310 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.013454 |
|
|||
|
| 3 1 2 1 | 13 38 2 4 | 91 167 | (-) 74222 | 0.003836 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006282 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.004209 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.004016 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004313 |
|
|||
|
| 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | 0.003519 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.004763 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.007110 |
|
|||
|
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.005721 |
|
|||
|
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.004838 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.004673 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006247 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.007193 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.003804 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.009196 |
|
|||
|
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004020 |
|
|||
|
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.003876 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.004120 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005781 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.005893 |
|
|||
|
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.003950 |
|
|||
|
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.003550 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.004767 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.005315 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.009577 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.008027 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.005380 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.005713 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.007048 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007417 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.007365 |
|
|||
|
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | -0.003776 |
|
|||
|
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004438 |
|
|||
|
| 4 3 1 3 | 8 2 4 1 | 41 263 | (+) 88284 | -0.003582 |
|
|||
|
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | 0.004151 |
|
|||
|
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.004323 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006282 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.004209 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.004548 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.007725 |
|
|||
|
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.004831 |
|
|||
|
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.003893 |
|
|||
|
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.004123 |
|
|||
|
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.003461 |
|
|||
|
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.005486 |
|
|||
|
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.003951 |
|
|||
|
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.003589 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.007110 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.009195 |
|
|||
|
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004019 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.004017 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004313 |
|
|||
|
| 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | 0.003519 |
|
|||
|
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.005722 |
|
|||
|
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.004838 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.004673 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006247 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.007193 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.003804 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005781 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.005893 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.013453 |
|
|||
|
| 2 3 3 3 | 23 2 2 1 | 147 263 | (-) 88390 | 0.003835 |
|
|||
|
| 2 3 3 3 | 12 4 1 1 | 113 265 | (-) 88650 | -0.003683 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.003877 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.005030 |
|
|||
|
| 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.004120 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.004305 |
|
|||
|
| 2 3 3 3 | 16 8 2 1 | 140 269 | (-) 89265 | 0.003435 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9516
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199264
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003427
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 307
|
|||
|
Number of t2 amplitudes : 108108
|
|||
|
Total number of amplitudes in ccsd : 108415
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -460.4666675984165636
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -460.4758223134920172
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -460.4806467901142355
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -460.4806261701746735
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -460.4806030625078961
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -460.4806152169731490
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -460.4806154148624842
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -460.4806150450870632
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -460.4806151828715315
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -460.4806151617624437
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -460.4806151479763230
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -460.4806151465758717
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -460.480615146576
|
|||
|
Final 2-norm of the CC vector function: 1.11342389D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.1095117127
|
|||
|
|
|||
|
Total RSTAR energy: -460.4666675984
|
|||
|
|
|||
|
Total CCSD energy: -460.4806151466
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating singlet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
E-intermediates calculated
|
|||
|
Fock-intermediate calculated
|
|||
|
Gamma-intermediate calculated
|
|||
|
BF-intermediate calculated
|
|||
|
C-intermediate calculated
|
|||
|
D-intermediate calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating triplet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Triplet D and CD intermediate calculated
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
|||
|
* *
|
|||
|
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+---------------------------+
|
|||
|
! CCSD Excitation Energies !
|
|||
|
+---------------------------+
|
|||
|
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108415
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4460437432 12.1374676708
|
|||
|
2 0.5078639406 13.8196808142
|
|||
|
3 0.5507142235 14.9856963264
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -460.034571403371046
|
|||
|
@@ 1 2 -459.972751205971576
|
|||
|
@@ 1 3 -459.929900923046262
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.1375 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6155 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3845 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6699
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 173 | | 0.902515 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.049170 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.053454 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.045003 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9066
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195566
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041878
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8197 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4714 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5286 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2287
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | 0.681918 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.681918 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.052280 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.052280 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9672
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196440
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037569
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.9857 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1727 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8273 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0128
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 2 2 | 240 | | 0.677827 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.677827 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.015875 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | 0.012903 |
|
|||
|
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | -0.012719 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.020016 |
|
|||
|
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | -0.018138 |
|
|||
|
| 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | 0.011710 |
|
|||
|
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | 0.008722 |
|
|||
|
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | -0.015131 |
|
|||
|
| 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | -0.008892 |
|
|||
|
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.018168 |
|
|||
|
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.013429 |
|
|||
|
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.009570 |
|
|||
|
| 2 1 2 1 | 2 8 2 5 | 240 180 | 28860 | -0.011063 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.015875 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | -0.012903 |
|
|||
|
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | 0.012719 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.020016 |
|
|||
|
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | 0.018138 |
|
|||
|
| 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.011710 |
|
|||
|
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | -0.008722 |
|
|||
|
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.015131 |
|
|||
|
| 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | 0.008892 |
|
|||
|
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.018168 |
|
|||
|
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.013429 |
|
|||
|
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.009570 |
|
|||
|
| 3 1 3 1 | 2 8 2 5 | 286 180 | 40935 | 0.011063 |
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.011075 |
|
|||
|
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | 0.033768 |
|
|||
|
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | -0.012680 |
|
|||
|
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | -0.010910 |
|
|||
|
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.019987 |
|
|||
|
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | 0.020396 |
|
|||
|
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | -0.014391 |
|
|||
|
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.020137 |
|
|||
|
| 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | -0.008628 |
|
|||
|
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | -0.009400 |
|
|||
|
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | -0.020422 |
|
|||
|
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | 0.020422 |
|
|||
|
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | 0.009788 |
|
|||
|
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | -0.009788 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.011075 |
|
|||
|
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | -0.033768 |
|
|||
|
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | 0.012680 |
|
|||
|
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | 0.010910 |
|
|||
|
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.019987 |
|
|||
|
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | -0.020396 |
|
|||
|
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | 0.014391 |
|
|||
|
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.020137 |
|
|||
|
| 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | 0.008628 |
|
|||
|
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | 0.009400 |
|
|||
|
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | 0.008840 |
|
|||
|
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | 0.031095 |
|
|||
|
| 2 2 1 1 | 3 2 5 4 | 95 71 | 51814 | -0.009937 |
|
|||
|
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | 0.012639 |
|
|||
|
| 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | 0.008773 |
|
|||
|
| 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | 0.009191 |
|
|||
|
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | -0.012770 |
|
|||
|
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | 0.015145 |
|
|||
|
| 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | -0.008678 |
|
|||
|
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | -0.018775 |
|
|||
|
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | 0.013274 |
|
|||
|
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.012725 |
|
|||
|
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | 0.008633 |
|
|||
|
| 1 2 2 1 | 1 3 2 5 | 159 95 | 59934 | -0.008611 |
|
|||
|
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | 0.032242 |
|
|||
|
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | -0.015910 |
|
|||
|
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | -0.009473 |
|
|||
|
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.018690 |
|
|||
|
| 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | -0.008015 |
|
|||
|
| 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | -0.012186 |
|
|||
|
| 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | -0.015696 |
|
|||
|
| 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.010464 |
|
|||
|
| 1 1 2 2 | 5 4 2 2 | 163 162 | 60643 | -0.009776 |
|
|||
|
| 1 1 2 2 | 9 5 2 2 | 167 163 | 61302 | 0.012259 |
|
|||
|
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.020690 |
|
|||
|
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.020757 |
|
|||
|
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | -0.008840 |
|
|||
|
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.031095 |
|
|||
|
| 3 3 1 1 | 3 2 5 4 | 95 71 | 76790 | 0.009937 |
|
|||
|
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | -0.012639 |
|
|||
|
| 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | -0.008773 |
|
|||
|
| 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | -0.009191 |
|
|||
|
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | -0.032242 |
|
|||
|
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | 0.015910 |
|
|||
|
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | 0.009473 |
|
|||
|
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.018690 |
|
|||
|
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | 0.012770 |
|
|||
|
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | -0.015145 |
|
|||
|
| 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | 0.008678 |
|
|||
|
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | -0.018775 |
|
|||
|
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | -0.013274 |
|
|||
|
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.012725 |
|
|||
|
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | 0.008633 |
|
|||
|
| 1 3 3 1 | 1 3 2 5 | 181 95 | 88639 | 0.008611 |
|
|||
|
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.020757 |
|
|||
|
| 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | 0.008015 |
|
|||
|
| 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | 0.012186 |
|
|||
|
| 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | -0.015696 |
|
|||
|
| 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.010464 |
|
|||
|
| 1 1 3 3 | 5 4 2 2 | 185 184 | 89458 | -0.009776 |
|
|||
|
| 1 1 3 3 | 9 5 2 2 | 189 185 | 90205 | 0.012259 |
|
|||
|
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.020690 |
|
|||
|
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | -0.020817 |
|
|||
|
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | 0.011848 |
|
|||
|
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.012485 |
|
|||
|
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | 0.020817 |
|
|||
|
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | -0.011848 |
|
|||
|
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.012485 |
|
|||
|
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | 0.016337 |
|
|||
|
| 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | 0.008554 |
|
|||
|
| 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | -0.008554 |
|
|||
|
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | 0.011930 |
|
|||
|
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | -0.011930 |
|
|||
|
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | -0.016337 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196135
|
|||
|
|
|||
|
Printed all double excitations greater than 0.007825
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216523
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3554403289 9.6720233542
|
|||
|
2 0.4754369002 12.9372961596
|
|||
|
3 0.4951041177 13.4724683694
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -460.125174817645529
|
|||
|
@@ 1 2 -460.005178246352898
|
|||
|
@@ 1 3 -459.985511028921792
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.6720 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1262 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1868 % / 0.6870 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6512
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 173 | | 0.843643 |
|
|||
|
| 1 1 | 2 5 | 174 | | -0.353484 |
|
|||
|
| 1 1 | 3 5 | 175 | | 0.212385 |
|
|||
|
| 1 1 | 4 5 | 176 | | 0.302385 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.004171 |
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.014093 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.005793 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.018223 |
|
|||
|
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.012655 |
|
|||
|
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.008191 |
|
|||
|
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.007825 |
|
|||
|
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.009782 |
|
|||
|
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | 0.003914 |
|
|||
|
| 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.006445 |
|
|||
|
| 1 1 1 1 | 9 1 5 4 | 181 130 | (-) 16420 | -0.005058 |
|
|||
|
| 1 1 1 1 | 12 1 5 4 | 184 130 | (-) 16966 | 0.005006 |
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | 0.007904 |
|
|||
|
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.005448 |
|
|||
|
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004141 |
|
|||
|
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.004177 |
|
|||
|
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | 0.003946 |
|
|||
|
| 1 1 1 1 | 6 3 5 4 | 178 132 | (-) 15885 | -0.004040 |
|
|||
|
| 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | 0.005534 |
|
|||
|
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | -0.007280 |
|
|||
|
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.005689 |
|
|||
|
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.005045 |
|
|||
|
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.004457 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.004708 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.007408 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.005689 |
|
|||
|
| 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | 0.007300 |
|
|||
|
| 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | -0.010472 |
|
|||
|
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | -0.005549 |
|
|||
|
| 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | -0.007094 |
|
|||
|
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.003898 |
|
|||
|
| 1 1 1 1 | 9 2 5 5 | 181 174 | (-) 16464 | 0.004536 |
|
|||
|
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.005201 |
|
|||
|
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.009406 |
|
|||
|
| 1 1 1 1 | 12 4 5 5 | 184 176 | (-) 17012 | -0.004123 |
|
|||
|
| 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | -0.006183 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.008178 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.016629 |
|
|||
|
| 2 1 2 1 | 3 1 2 4 | 241 130 | (+) 29050 | -0.003858 |
|
|||
|
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.007285 |
|
|||
|
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004114 |
|
|||
|
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.008401 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.007438 |
|
|||
|
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.003899 |
|
|||
|
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | 0.005858 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.012621 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.013688 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.006906 |
|
|||
|
| 2 1 2 1 | 3 1 2 5 | 241 173 | (+) 29093 | -0.003969 |
|
|||
|
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.005700 |
|
|||
|
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.006231 |
|
|||
|
| 2 1 2 1 | 7 1 2 5 | 245 173 | (-) 30063 | -0.004056 |
|
|||
|
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.004908 |
|
|||
|
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.005169 |
|
|||
|
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.005582 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.008226 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.006801 |
|
|||
|
| 2 1 2 1 | 2 12 2 5 | 240 184 | (+) 28864 | 0.003881 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.008178 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.016629 |
|
|||
|
| 3 1 3 1 | 3 1 2 4 | 287 130 | (+) 41171 | -0.003858 |
|
|||
|
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.007285 |
|
|||
|
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004114 |
|
|||
|
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.008401 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.007438 |
|
|||
|
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.003899 |
|
|||
|
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | 0.005858 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.012621 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.013688 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.006906 |
|
|||
|
| 3 1 3 1 | 3 1 2 5 | 287 173 | (+) 41214 | -0.003969 |
|
|||
|
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.005700 |
|
|||
|
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.006231 |
|
|||
|
| 3 1 3 1 | 7 1 2 5 | 291 173 | (-) 42368 | -0.004056 |
|
|||
|
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.004908 |
|
|||
|
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.005169 |
|
|||
|
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.005582 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.008226 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.006801 |
|
|||
|
| 3 1 3 1 | 2 12 2 5 | 286 184 | (+) 40939 | 0.003881 |
|
|||
|
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.004630 |
|
|||
|
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.008157 |
|
|||
|
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005344 |
|
|||
|
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | -0.005138 |
|
|||
|
| 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | 0.004267 |
|
|||
|
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.004268 |
|
|||
|
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.005829 |
|
|||
|
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.006840 |
|
|||
|
| 1 2 2 1 | 1 7 2 5 | 159 99 | (-) 59938 | 0.004629 |
|
|||
|
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.004268 |
|
|||
|
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.005582 |
|
|||
|
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.006840 |
|
|||
|
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.007248 |
|
|||
|
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.004266 |
|
|||
|
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.004892 |
|
|||
|
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.007248 |
|
|||
|
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.004892 |
|
|||
|
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.004630 |
|
|||
|
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.004268 |
|
|||
|
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.005582 |
|
|||
|
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.006840 |
|
|||
|
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.008157 |
|
|||
|
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005344 |
|
|||
|
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | -0.005138 |
|
|||
|
| 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | 0.004267 |
|
|||
|
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.004268 |
|
|||
|
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.005829 |
|
|||
|
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.006840 |
|
|||
|
| 1 3 3 1 | 1 7 2 5 | 181 99 | (-) 88643 | 0.004629 |
|
|||
|
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.007248 |
|
|||
|
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.004892 |
|
|||
|
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.007248 |
|
|||
|
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.004266 |
|
|||
|
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.004892 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9894
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199124
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003739
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.9373 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1446 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2933 % / 0.5622 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7657
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | 0.656968 |
|
|||
|
| 2 2 | 2 2 | 240 | | -0.211328 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.656968 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.211328 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.029943 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9764
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199143
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018498
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4725 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9614 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2051 % / 0.8335 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7613
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | -0.673221 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.673221 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.037458 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9528
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198959
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020382
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101465
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2824505693 7.6858709602
|
|||
|
2 0.4261831194 11.5970326067
|
|||
|
3 0.4733125285 12.8794890649
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -460.198164577325258
|
|||
|
@@ 2 2 -460.054432027143434
|
|||
|
@@ 2 3 -460.007302618058077
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6859 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0427 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9573 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3786
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.903870 |
|
|||
|
| 1 2 | 2 2 | 160 | | -0.247598 |
|
|||
|
| 1 2 | 4 2 | 162 | | 0.228699 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | -0.046831 |
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.070907 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.049340 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.053523 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9711
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194980
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044530
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5970 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5931 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4069 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6574
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.278470 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.691950 |
|
|||
|
| 1 2 | 3 2 | 161 | | -0.610112 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.052858 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.051468 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9664
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195543
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041985
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.8795 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9125 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0875 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8441
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 160 | | 0.622471 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.743276 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.064487 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.042914 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.044017 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9736
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195870
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040435
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 202707
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2614806729 7.1152510546
|
|||
|
2 0.4053767741 11.0308631498
|
|||
|
3 0.4649631381 12.6522905949
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -460.219134473646363
|
|||
|
@@ 2 2 -460.075238372477713
|
|||
|
@@ 2 3 -460.015652008454538
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1153 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7800 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1953 % / 1.0247 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9980
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.892402 |
|
|||
|
| 1 2 | 2 2 | 160 | | -0.305892 |
|
|||
|
| 1 2 | 4 2 | 162 | | 0.262213 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.029973 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.022955 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.027103 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9802
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198776
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022091
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0309 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8749 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2379 % / 0.8872 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3745
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.323959 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.652208 |
|
|||
|
| 1 2 | 3 2 | 161 | | -0.649663 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 10 12 2 3 | 33 98 | (-) 21664 | 0.004673 |
|
|||
|
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004868 |
|
|||
|
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.007370 |
|
|||
|
| 1 1 2 1 | 14 10 1 3 | 129 96 | (-) 21314 | 0.004281 |
|
|||
|
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.006314 |
|
|||
|
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.004508 |
|
|||
|
| 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | 0.004569 |
|
|||
|
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | 0.010246 |
|
|||
|
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.004379 |
|
|||
|
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.009565 |
|
|||
|
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.005888 |
|
|||
|
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.005703 |
|
|||
|
| 4 1 3 1 | 10 1 2 4 | 222 130 | (-) 28989 | -0.004569 |
|
|||
|
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.005139 |
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.009125 |
|
|||
|
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.012305 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.006992 |
|
|||
|
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | 0.004474 |
|
|||
|
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.013701 |
|
|||
|
| 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | -0.007350 |
|
|||
|
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.008960 |
|
|||
|
| 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | 0.005632 |
|
|||
|
| 2 2 1 2 | 21 5 5 1 | 113 220 | (-) 48950 | 0.004455 |
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.007184 |
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.014794 |
|
|||
|
| 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | -0.005465 |
|
|||
|
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | 0.006771 |
|
|||
|
| 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.004767 |
|
|||
|
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.008063 |
|
|||
|
| 2 2 1 2 | 20 6 2 1 | 43 221 | (-) 49103 | 0.004830 |
|
|||
|
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.014410 |
|
|||
|
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | -0.007883 |
|
|||
|
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.011278 |
|
|||
|
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.004948 |
|
|||
|
| 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | -0.004667 |
|
|||
|
| 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | -0.007045 |
|
|||
|
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.007520 |
|
|||
|
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | -0.004398 |
|
|||
|
| 2 2 1 2 | 17 7 1 1 | 17 222 | (-) 49300 | -0.004535 |
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.014888 |
|
|||
|
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | -0.006392 |
|
|||
|
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | 0.007996 |
|
|||
|
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | 0.004683 |
|
|||
|
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.007894 |
|
|||
|
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | 0.009141 |
|
|||
|
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | -0.006635 |
|
|||
|
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.006126 |
|
|||
|
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.008467 |
|
|||
|
| 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | 0.004511 |
|
|||
|
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | -0.007189 |
|
|||
|
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | -0.004400 |
|
|||
|
| 2 2 1 2 | 22 15 3 1 | 68 230 | (-) 51135 | 0.005802 |
|
|||
|
| 2 2 1 2 | 23 15 3 1 | 69 230 | (+) 51136 | 0.006540 |
|
|||
|
| 2 2 1 2 | 23 15 3 1 | 69 230 | (-) 51136 | -0.006138 |
|
|||
|
| 2 2 1 2 | 1 15 4 1 | 70 230 | (+) 51137 | -0.004491 |
|
|||
|
| 2 2 1 2 | 2 15 4 1 | 71 230 | (-) 51138 | 0.004388 |
|
|||
|
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.007361 |
|
|||
|
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | 0.006895 |
|
|||
|
| 2 2 1 2 | 5 19 5 1 | 97 234 | (-) 52056 | 0.004903 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.015617 |
|
|||
|
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.004609 |
|
|||
|
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.008063 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.012104 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.015181 |
|
|||
|
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.005415 |
|
|||
|
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | 0.006342 |
|
|||
|
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.006781 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.012860 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.018407 |
|
|||
|
| 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | -0.008405 |
|
|||
|
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.011388 |
|
|||
|
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | 0.015119 |
|
|||
|
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.005745 |
|
|||
|
| 1 2 2 2 | 41 5 1 1 | 156 220 | (-) 48993 | 0.008454 |
|
|||
|
| 1 2 2 2 | 4 5 2 1 | 162 220 | (-) 48999 | 0.004468 |
|
|||
|
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.011347 |
|
|||
|
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.008661 |
|
|||
|
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.006225 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.006489 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.016104 |
|
|||
|
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | -0.005200 |
|
|||
|
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | 0.008358 |
|
|||
|
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | -0.004683 |
|
|||
|
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.006279 |
|
|||
|
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.005868 |
|
|||
|
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.012606 |
|
|||
|
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.005443 |
|
|||
|
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.012538 |
|
|||
|
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.005483 |
|
|||
|
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | 0.004332 |
|
|||
|
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.004926 |
|
|||
|
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005309 |
|
|||
|
| 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | -0.004495 |
|
|||
|
| 1 2 2 2 | 20 15 1 1 | 135 230 | (-) 51202 | 0.004554 |
|
|||
|
| 1 2 2 2 | 23 15 2 1 | 181 230 | (+) 51248 | -0.004488 |
|
|||
|
| 1 2 2 2 | 23 15 2 1 | 181 230 | (-) 51248 | 0.005542 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.016187 |
|
|||
|
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | 0.006238 |
|
|||
|
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.007856 |
|
|||
|
| 4 2 3 2 | 8 5 2 1 | 220 220 | (-) 49057 | -0.004830 |
|
|||
|
| 4 2 3 2 | 9 5 2 1 | 221 220 | (-) 49058 | -0.004522 |
|
|||
|
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.004407 |
|
|||
|
| 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | -0.005634 |
|
|||
|
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.006279 |
|
|||
|
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.005868 |
|
|||
|
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.012606 |
|
|||
|
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.005443 |
|
|||
|
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.012538 |
|
|||
|
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | -0.004332 |
|
|||
|
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.004926 |
|
|||
|
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.007361 |
|
|||
|
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.006895 |
|
|||
|
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.008467 |
|
|||
|
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.007350 |
|
|||
|
| 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | 0.005632 |
|
|||
|
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.006225 |
|
|||
|
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.005483 |
|
|||
|
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.007652 |
|
|||
|
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | -0.004718 |
|
|||
|
| 4 4 1 2 | 11 2 2 2 | 22 128 | (-) 87152 | -0.004830 |
|
|||
|
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | 0.004683 |
|
|||
|
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.008876 |
|
|||
|
| 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.005910 |
|
|||
|
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.007469 |
|
|||
|
| 2 1 3 3 | 13 17 2 2 | 137 197 | (-) 97410 | -0.004830 |
|
|||
|
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | 0.004683 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198872
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004243
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6523 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8131 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2497 % / 0.9372 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1242
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 160 | | 0.656179 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.724856 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.023809 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.025165 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9784
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198810
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021789
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101465
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2824505693 7.6858709602
|
|||
|
2 0.4261831194 11.5970326067
|
|||
|
3 0.4733125285 12.8794890649
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -460.198164577325031
|
|||
|
@@ 3 2 -460.054432027143207
|
|||
|
@@ 3 3 -460.007302618057736
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6859 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0427 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9573 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3786
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.903870 |
|
|||
|
| 1 3 | 2 2 | 182 | | -0.247598 |
|
|||
|
| 1 3 | 4 2 | 184 | | 0.228699 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | -0.046831 |
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.053523 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.070907 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.049340 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9711
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194980
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044530
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5970 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5931 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4069 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6574
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.278470 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.691950 |
|
|||
|
| 1 3 | 3 2 | 183 | | -0.610112 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.051468 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.052858 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9664
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195543
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041985
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.8795 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9125 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0875 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8441
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 182 | | 0.622471 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.743276 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.044017 |
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.042914 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.064487 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9736
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195870
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040435
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 202707
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2614806729 7.1152510546
|
|||
|
2 0.4053767741 11.0308631498
|
|||
|
3 0.4649631381 12.6522905949
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -460.219134473646079
|
|||
|
@@ 3 2 -460.075238372477486
|
|||
|
@@ 3 3 -460.015652008454310
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1153 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7800 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1953 % / 1.0247 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9980
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.892402 |
|
|||
|
| 1 3 | 2 2 | 182 | | -0.305892 |
|
|||
|
| 1 3 | 4 2 | 184 | | 0.262213 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.027103 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.029973 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.022955 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9802
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198776
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022091
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0309 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8749 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2379 % / 0.8872 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3745
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.323959 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.652208 |
|
|||
|
| 1 3 | 3 2 | 183 | | -0.649663 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 10 12 2 3 | 33 98 | (-) 21664 | 0.004673 |
|
|||
|
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004868 |
|
|||
|
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.007370 |
|
|||
|
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.006279 |
|
|||
|
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.005868 |
|
|||
|
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.012606 |
|
|||
|
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.005443 |
|
|||
|
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.012538 |
|
|||
|
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | -0.004332 |
|
|||
|
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.004926 |
|
|||
|
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.007361 |
|
|||
|
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.006895 |
|
|||
|
| 4 1 2 1 | 3 10 2 3 | 129 96 | (-) 21314 | 0.004281 |
|
|||
|
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.004508 |
|
|||
|
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.006314 |
|
|||
|
| 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | 0.004569 |
|
|||
|
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | 0.010246 |
|
|||
|
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.004379 |
|
|||
|
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.009565 |
|
|||
|
| 1 1 3 1 | 42 1 2 4 | 222 130 | (-) 28989 | -0.004569 |
|
|||
|
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.005888 |
|
|||
|
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.005703 |
|
|||
|
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.007350 |
|
|||
|
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.005139 |
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.015617 |
|
|||
|
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.004609 |
|
|||
|
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.008063 |
|
|||
|
| 3 2 1 2 | 3 13 1 2 | 3 251 | (-) 55753 | 0.004468 |
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.014794 |
|
|||
|
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | 0.006771 |
|
|||
|
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.008063 |
|
|||
|
| 3 2 1 2 | 15 13 3 2 | 61 251 | (-) 55811 | 0.004830 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.016187 |
|
|||
|
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | 0.006238 |
|
|||
|
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.007856 |
|
|||
|
| 3 2 1 2 | 15 13 5 2 | 107 251 | (-) 55857 | -0.004830 |
|
|||
|
| 3 2 1 2 | 16 13 5 2 | 108 251 | (-) 55858 | -0.004522 |
|
|||
|
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.011347 |
|
|||
|
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.008661 |
|
|||
|
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.006225 |
|
|||
|
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.014410 |
|
|||
|
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | -0.007883 |
|
|||
|
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.011278 |
|
|||
|
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.004948 |
|
|||
|
| 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | -0.004667 |
|
|||
|
| 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | -0.007045 |
|
|||
|
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.007520 |
|
|||
|
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | -0.004398 |
|
|||
|
| 3 2 1 2 | 12 14 4 2 | 81 252 | (-) 56054 | -0.004535 |
|
|||
|
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | -0.004332 |
|
|||
|
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.004926 |
|
|||
|
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.004407 |
|
|||
|
| 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | 0.004511 |
|
|||
|
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | -0.007189 |
|
|||
|
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | -0.004400 |
|
|||
|
| 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | -0.005634 |
|
|||
|
| 3 2 1 2 | 22 23 1 2 | 22 261 | (-) 58002 | 0.004554 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.009125 |
|
|||
|
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.012305 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.006992 |
|
|||
|
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | 0.004474 |
|
|||
|
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.006126 |
|
|||
|
| 4 2 2 2 | 6 22 2 2 | 132 260 | (-) 57889 | 0.005802 |
|
|||
|
| 4 2 2 2 | 7 22 2 2 | 133 260 | (+) 57890 | 0.006540 |
|
|||
|
| 4 2 2 2 | 7 22 2 2 | 133 260 | (-) 57890 | -0.006138 |
|
|||
|
| 4 2 2 2 | 8 22 2 2 | 134 260 | (+) 57891 | -0.004491 |
|
|||
|
| 4 2 2 2 | 9 22 2 2 | 135 260 | (-) 57892 | 0.004388 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.015181 |
|
|||
|
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.005415 |
|
|||
|
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.006781 |
|
|||
|
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.013701 |
|
|||
|
| 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | -0.007350 |
|
|||
|
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.008960 |
|
|||
|
| 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | -0.005632 |
|
|||
|
| 1 2 3 2 | 40 12 1 2 | 177 250 | (-) 55704 | 0.004455 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.012860 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.018407 |
|
|||
|
| 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | -0.008405 |
|
|||
|
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.011388 |
|
|||
|
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | 0.015119 |
|
|||
|
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.005745 |
|
|||
|
| 1 2 3 2 | 40 12 2 2 | 220 250 | (-) 55747 | 0.008454 |
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.016104 |
|
|||
|
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | 0.008358 |
|
|||
|
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | -0.004683 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.014888 |
|
|||
|
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | -0.006392 |
|
|||
|
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | 0.007996 |
|
|||
|
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | 0.004683 |
|
|||
|
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.007894 |
|
|||
|
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | 0.009141 |
|
|||
|
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | -0.006635 |
|
|||
|
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.006279 |
|
|||
|
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.005868 |
|
|||
|
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.012606 |
|
|||
|
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.005443 |
|
|||
|
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.012538 |
|
|||
|
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.005483 |
|
|||
|
| 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | -0.004495 |
|
|||
|
| 1 2 3 2 | 19 22 2 2 | 199 260 | (-) 57956 | 0.005542 |
|
|||
|
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.007361 |
|
|||
|
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | -0.006895 |
|
|||
|
| 1 3 3 3 | 24 3 1 1 | 161 264 | (-) 58810 | 0.004903 |
|
|||
|
| 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | 0.005632 |
|
|||
|
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.006225 |
|
|||
|
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.005483 |
|
|||
|
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | 0.004683 |
|
|||
|
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.012104 |
|
|||
|
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.007184 |
|
|||
|
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.006489 |
|
|||
|
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.008467 |
|
|||
|
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.008876 |
|
|||
|
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005309 |
|
|||
|
| 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.005910 |
|
|||
|
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.007652 |
|
|||
|
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.008467 |
|
|||
|
| 2 1 3 2 | 23 12 2 1 | 147 127 | (-) 87130 | -0.004830 |
|
|||
|
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.007469 |
|
|||
|
| 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | 0.005465 |
|
|||
|
| 2 1 3 2 | 11 33 1 2 | 112 191 | (+) 96503 | 0.004488 |
|
|||
|
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | -0.006342 |
|
|||
|
| 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.004767 |
|
|||
|
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | 0.005200 |
|
|||
|
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | 0.004718 |
|
|||
|
| 2 1 3 2 | 14 39 1 2 | 115 197 | (-) 97388 | -0.004830 |
|
|||
|
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | 0.004683 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198872
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004243
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6523 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8131 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2497 % / 0.9372 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1242
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 182 | | 0.656179 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.724856 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.025165 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.023809 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9784
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198810
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021789
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 95005
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5078642116 13.8196881874
|
|||
|
2 0.5106757344 13.8961936161
|
|||
|
3 0.5467345032 14.8774026264
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.972750935010197
|
|||
|
@@ 4 2 -459.969939412153337
|
|||
|
@@ 4 3 -459.933880643414625
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8197 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8734 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1266 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8201
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.679802 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.679802 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.057179 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.047055 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.047055 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.057179 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9671
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195830
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040628
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8962 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0633 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9367 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9399
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.674228 |
|
|||
|
| 3 2 | 1 2 | 79 | | -0.674228 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.044069 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.044069 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.044069 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.044069 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9576
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196024
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039682
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8774 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9919 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0081 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8938
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 126 | | -0.669587 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.669589 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.008066 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.008066 |
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009912 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010646 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009912 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010646 |
|
|||
|
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.012217 |
|
|||
|
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.015051 |
|
|||
|
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.008184 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.033119 |
|
|||
|
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.013177 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.016188 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.033119 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016188 |
|
|||
|
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.010568 |
|
|||
|
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.018648 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.010568 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.018648 |
|
|||
|
| 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | -0.008543 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.033118 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.010568 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016188 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.018648 |
|
|||
|
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.012217 |
|
|||
|
| 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | 0.008543 |
|
|||
|
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.015051 |
|
|||
|
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.008184 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.033118 |
|
|||
|
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.010568 |
|
|||
|
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.013177 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.016188 |
|
|||
|
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.018648 |
|
|||
|
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.017556 |
|
|||
|
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.011430 |
|
|||
|
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | 0.010961 |
|
|||
|
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | -0.012304 |
|
|||
|
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.017556 |
|
|||
|
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.017556 |
|
|||
|
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.011430 |
|
|||
|
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.011430 |
|
|||
|
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | 0.010961 |
|
|||
|
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | -0.010961 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.017556 |
|
|||
|
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.011430 |
|
|||
|
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | 0.010961 |
|
|||
|
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | -0.012304 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | -0.012304 |
|
|||
|
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | 0.012304 |
|
|||
|
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.011875 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.017016 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.014311 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.016225 |
|
|||
|
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.009277 |
|
|||
|
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | -0.010314 |
|
|||
|
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.011875 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.017988 |
|
|||
|
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.011641 |
|
|||
|
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.008524 |
|
|||
|
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.013192 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.013275 |
|
|||
|
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.008995 |
|
|||
|
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | -0.008725 |
|
|||
|
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.016763 |
|
|||
|
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.011037 |
|
|||
|
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.021153 |
|
|||
|
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.011966 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.011451 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.034752 |
|
|||
|
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | -0.008826 |
|
|||
|
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.010085 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.016452 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.016763 |
|
|||
|
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.011140 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008551 |
|
|||
|
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.021153 |
|
|||
|
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.011966 |
|
|||
|
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.011875 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.011451 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | 0.008678 |
|
|||
|
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.016017 |
|
|||
|
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.013287 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.012649 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.021154 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.011966 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.018990 |
|
|||
|
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | -0.008826 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.011870 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.016763 |
|
|||
|
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.016763 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.011451 |
|
|||
|
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | -0.008678 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.011451 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.017016 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.014311 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.016225 |
|
|||
|
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.009277 |
|
|||
|
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | 0.010314 |
|
|||
|
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.011875 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.010085 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.016452 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.016763 |
|
|||
|
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.011140 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.017988 |
|
|||
|
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.011641 |
|
|||
|
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.008524 |
|
|||
|
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.013192 |
|
|||
|
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.016763 |
|
|||
|
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.016763 |
|
|||
|
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.011037 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.018990 |
|
|||
|
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | 0.008826 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008551 |
|
|||
|
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.016017 |
|
|||
|
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.013287 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.012649 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.021153 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.011966 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.011870 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.016763 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.034752 |
|
|||
|
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | 0.008826 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.013275 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.008995 |
|
|||
|
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | 0.008725 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9617
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195951
|
|||
|
|
|||
|
Printed all double excitations greater than 0.008008
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 189863
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4951041397 13.4724689682
|
|||
|
2 0.5114195939 13.9164350616
|
|||
|
3 0.5250113515 14.2862855992
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.985511006916283
|
|||
|
@@ 4 2 -459.969195552696135
|
|||
|
@@ 4 3 -459.955603795116247
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4725 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9614 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2051 % / 0.8336 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7612
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.673221 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.673221 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.020761 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.020761 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9525
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198959
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020383
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9164 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7715 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2154 % / 1.0131 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9664
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | -0.686026 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.686026 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.027481 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.027481 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9710
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198768
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022168
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2863 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0346 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1664 % / 0.7989 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1285
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 126 | | 0.666601 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.666601 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005340 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005327 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005340 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005327 |
|
|||
|
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.005071 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.008822 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.006030 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005293 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.016480 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008153 |
|
|||
|
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.005302 |
|
|||
|
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | -0.005539 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.004941 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.008812 |
|
|||
|
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.005070 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005293 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.016480 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.004941 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008153 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.008812 |
|
|||
|
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.005302 |
|
|||
|
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.005070 |
|
|||
|
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.005071 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.008822 |
|
|||
|
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | 0.005539 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.006030 |
|
|||
|
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005197 |
|
|||
|
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004639 |
|
|||
|
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | 0.009980 |
|
|||
|
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.006021 |
|
|||
|
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.006237 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | 0.003994 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | 0.009980 |
|
|||
|
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.004259 |
|
|||
|
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.006021 |
|
|||
|
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.006237 |
|
|||
|
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.003957 |
|
|||
|
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.006274 |
|
|||
|
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004639 |
|
|||
|
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.003957 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.005712 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.006274 |
|
|||
|
| 1 1 3 2 | 23 33 1 2 | 160 191 | (+) 42530 | -0.004574 |
|
|||
|
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005197 |
|
|||
|
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.004238 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.008778 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.008021 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.005262 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.004762 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.007069 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.006808 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.007847 |
|
|||
|
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.004000 |
|
|||
|
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004720 |
|
|||
|
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | 0.005096 |
|
|||
|
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.005901 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.003972 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.008655 |
|
|||
|
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.005619 |
|
|||
|
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.003986 |
|
|||
|
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.006308 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.004416 |
|
|||
|
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.004406 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.006348 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.016400 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007264 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005714 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.004212 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004560 |
|
|||
|
| 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | 0.003977 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.005577 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005603 |
|
|||
|
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.008026 |
|
|||
|
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.006707 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.006231 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006264 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.010856 |
|
|||
|
| 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | -0.003955 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.005912 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.009686 |
|
|||
|
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004059 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006004 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.008481 |
|
|||
|
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.004238 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.005577 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.006348 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.008778 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.008021 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.005262 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.004762 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.007069 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.006808 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.007847 |
|
|||
|
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.004000 |
|
|||
|
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004720 |
|
|||
|
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | 0.005096 |
|
|||
|
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.005901 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007264 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005714 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.003972 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.008655 |
|
|||
|
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.005619 |
|
|||
|
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.003986 |
|
|||
|
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.006308 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005603 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.009686 |
|
|||
|
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004059 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.004212 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004560 |
|
|||
|
| 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | 0.003977 |
|
|||
|
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.008026 |
|
|||
|
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.006707 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.006231 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006264 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.010856 |
|
|||
|
| 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | -0.003955 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.005912 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006004 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.008481 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.016400 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.004416 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.004406 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9457
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199032
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003930
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 307
|
|||
|
Number of t2 amplitudes : 108108
|
|||
|
Total number of amplitudes in ccsd : 108415
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -460.4806151465758717
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -460.4916220694570370
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -460.4919879931321702
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -460.4921773514558367
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -460.4921873001887320
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -460.4921826803775389
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -460.4921828973717197
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -460.4921830911457619
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -460.4921830353428618
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -460.4921830401589773
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -460.492183040159
|
|||
|
Final 2-norm of the CC vector function: 4.03942294D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.1095117127
|
|||
|
|
|||
|
Total RSTAR energy: -460.4806151466
|
|||
|
|
|||
|
Total CC3 energy: -460.4921830402
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating singlet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
E-intermediates calculated
|
|||
|
Fock-intermediate calculated
|
|||
|
Gamma-intermediate calculated
|
|||
|
BF-intermediate calculated
|
|||
|
C-intermediate calculated
|
|||
|
D-intermediate calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating triplet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Triplet D and CD intermediate calculated
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
|||
|
* *
|
|||
|
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------+
|
|||
|
! CC3 Excitation Energies !
|
|||
|
+--------------------------+
|
|||
|
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108415
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.550714
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4433332453 12.0637112705
|
|||
|
2 0.5056407700 13.7591852659
|
|||
|
3 0.5493498196 14.9485690065
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -460.048849794873547
|
|||
|
@@ 1 2 -459.986542270112977
|
|||
|
@@ 1 3 -459.942833220568559
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0637 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6034 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3966 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1869
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 173 | | 0.899986 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.058306 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.061181 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.051820 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9054
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194529
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046461
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7592 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7164 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2836 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7270
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | 0.679609 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.679609 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.059157 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.059157 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9647
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195670
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041394
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.9486 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4435 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5565 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5768
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 2 2 | 240 | | 0.675552 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.675552 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.017606 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | 0.014396 |
|
|||
|
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | -0.013873 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.025119 |
|
|||
|
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | -0.020559 |
|
|||
|
| 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | 0.013159 |
|
|||
|
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | 0.009364 |
|
|||
|
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | -0.018145 |
|
|||
|
| 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | -0.009942 |
|
|||
|
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.021158 |
|
|||
|
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.014862 |
|
|||
|
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.010377 |
|
|||
|
| 2 1 2 1 | 2 8 2 5 | 240 180 | 28860 | -0.011914 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.017606 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | -0.014396 |
|
|||
|
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | 0.013873 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.025119 |
|
|||
|
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | 0.020559 |
|
|||
|
| 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.013159 |
|
|||
|
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | -0.009364 |
|
|||
|
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.018145 |
|
|||
|
| 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | 0.009942 |
|
|||
|
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.021158 |
|
|||
|
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.014862 |
|
|||
|
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.010377 |
|
|||
|
| 3 1 3 1 | 2 8 2 5 | 286 180 | 40935 | 0.011914 |
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.012497 |
|
|||
|
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | 0.038704 |
|
|||
|
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | -0.012791 |
|
|||
|
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | -0.012480 |
|
|||
|
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.022259 |
|
|||
|
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | 0.021580 |
|
|||
|
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | -0.014844 |
|
|||
|
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.020949 |
|
|||
|
| 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | -0.008819 |
|
|||
|
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | -0.009519 |
|
|||
|
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | -0.024616 |
|
|||
|
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | 0.024616 |
|
|||
|
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | 0.010587 |
|
|||
|
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | -0.010587 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.012497 |
|
|||
|
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | -0.038704 |
|
|||
|
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | 0.012791 |
|
|||
|
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | 0.012480 |
|
|||
|
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.022259 |
|
|||
|
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | -0.021580 |
|
|||
|
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | 0.014844 |
|
|||
|
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.020949 |
|
|||
|
| 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | 0.008819 |
|
|||
|
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | 0.009519 |
|
|||
|
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | 0.008928 |
|
|||
|
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | 0.033564 |
|
|||
|
| 2 2 1 1 | 3 2 5 4 | 95 71 | 51814 | -0.010406 |
|
|||
|
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | 0.013028 |
|
|||
|
| 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | 0.009132 |
|
|||
|
| 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | 0.009931 |
|
|||
|
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | -0.014244 |
|
|||
|
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | 0.016822 |
|
|||
|
| 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | -0.009489 |
|
|||
|
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | -0.020198 |
|
|||
|
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | 0.013993 |
|
|||
|
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.013092 |
|
|||
|
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | 0.009725 |
|
|||
|
| 1 2 2 1 | 1 3 2 5 | 159 95 | 59934 | -0.008941 |
|
|||
|
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | 0.034997 |
|
|||
|
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | -0.016576 |
|
|||
|
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | -0.010632 |
|
|||
|
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.019410 |
|
|||
|
| 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | -0.013213 |
|
|||
|
| 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | -0.016523 |
|
|||
|
| 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | -0.019058 |
|
|||
|
| 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.012411 |
|
|||
|
| 1 1 2 2 | 5 4 2 2 | 163 162 | 60643 | -0.011464 |
|
|||
|
| 1 1 2 2 | 9 5 2 2 | 167 163 | 61302 | 0.013012 |
|
|||
|
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.021632 |
|
|||
|
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.021524 |
|
|||
|
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | -0.008928 |
|
|||
|
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.033564 |
|
|||
|
| 3 3 1 1 | 3 2 5 4 | 95 71 | 76790 | 0.010406 |
|
|||
|
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | -0.013028 |
|
|||
|
| 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | -0.009132 |
|
|||
|
| 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | -0.009931 |
|
|||
|
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | -0.034997 |
|
|||
|
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | 0.016576 |
|
|||
|
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | 0.010632 |
|
|||
|
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.019410 |
|
|||
|
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | 0.014244 |
|
|||
|
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | -0.016822 |
|
|||
|
| 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | 0.009489 |
|
|||
|
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | -0.020198 |
|
|||
|
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | -0.013993 |
|
|||
|
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.013092 |
|
|||
|
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | 0.009725 |
|
|||
|
| 1 3 3 1 | 1 3 2 5 | 181 95 | 88639 | 0.008941 |
|
|||
|
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.021524 |
|
|||
|
| 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | 0.013213 |
|
|||
|
| 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | 0.016523 |
|
|||
|
| 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | -0.019058 |
|
|||
|
| 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.012411 |
|
|||
|
| 1 1 3 3 | 5 4 2 2 | 185 184 | 89458 | -0.011464 |
|
|||
|
| 1 1 3 3 | 9 5 2 2 | 189 185 | 90205 | 0.013012 |
|
|||
|
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.021632 |
|
|||
|
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | -0.022511 |
|
|||
|
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | 0.012418 |
|
|||
|
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.012829 |
|
|||
|
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | 0.022511 |
|
|||
|
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | -0.012418 |
|
|||
|
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.012829 |
|
|||
|
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | 0.016934 |
|
|||
|
| 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | 0.010015 |
|
|||
|
| 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | -0.010015 |
|
|||
|
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | 0.012391 |
|
|||
|
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | -0.012391 |
|
|||
|
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | -0.016934 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195390
|
|||
|
|
|||
|
Printed all double excitations greater than 0.008538
|
|||
|
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= 0.549350
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.443334 12.063742
|
|||
|
2 0.505641 13.759197
|
|||
|
3 0.549351 14.948591
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -459.942832399501015
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0637 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6034 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3966 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1869
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 173 | | 0.899986 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.058306 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.061181 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.051820 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9054
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194529
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046461
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7592 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7164 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2836 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7270
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | 0.679609 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.679609 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.059157 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.059157 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9647
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195670
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041394
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.9486 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4435 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5565 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5768
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 2 2 | 240 | | 0.675553 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.675553 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.017606 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | 0.014396 |
|
|||
|
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | -0.013873 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.025119 |
|
|||
|
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | -0.020559 |
|
|||
|
| 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | 0.013159 |
|
|||
|
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | 0.009364 |
|
|||
|
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | -0.018145 |
|
|||
|
| 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | -0.009942 |
|
|||
|
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.021158 |
|
|||
|
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.014862 |
|
|||
|
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.010377 |
|
|||
|
| 2 1 2 1 | 2 8 2 5 | 240 180 | 28860 | -0.011914 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.017606 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | -0.014396 |
|
|||
|
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | 0.013873 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.025119 |
|
|||
|
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | 0.020559 |
|
|||
|
| 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.013159 |
|
|||
|
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | -0.009364 |
|
|||
|
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.018145 |
|
|||
|
| 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | 0.009942 |
|
|||
|
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.021158 |
|
|||
|
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.014862 |
|
|||
|
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.010377 |
|
|||
|
| 3 1 3 1 | 2 8 2 5 | 286 180 | 40935 | 0.011914 |
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.012497 |
|
|||
|
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | 0.038704 |
|
|||
|
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | -0.012791 |
|
|||
|
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | -0.012480 |
|
|||
|
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.022259 |
|
|||
|
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | 0.021580 |
|
|||
|
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | -0.014844 |
|
|||
|
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.020950 |
|
|||
|
| 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | -0.008819 |
|
|||
|
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | -0.009519 |
|
|||
|
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | -0.024616 |
|
|||
|
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | 0.024616 |
|
|||
|
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | 0.010587 |
|
|||
|
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | -0.010587 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.012497 |
|
|||
|
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | -0.038704 |
|
|||
|
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | 0.012791 |
|
|||
|
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | 0.012480 |
|
|||
|
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.022259 |
|
|||
|
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | -0.021580 |
|
|||
|
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | 0.014844 |
|
|||
|
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.020950 |
|
|||
|
| 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | 0.008819 |
|
|||
|
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | 0.009519 |
|
|||
|
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | 0.008928 |
|
|||
|
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | 0.033564 |
|
|||
|
| 2 2 1 1 | 3 2 5 4 | 95 71 | 51814 | -0.010406 |
|
|||
|
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | 0.013028 |
|
|||
|
| 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | 0.009132 |
|
|||
|
| 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | 0.009931 |
|
|||
|
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | -0.014244 |
|
|||
|
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | 0.016822 |
|
|||
|
| 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | -0.009489 |
|
|||
|
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | -0.020198 |
|
|||
|
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | 0.013993 |
|
|||
|
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.013092 |
|
|||
|
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | 0.009725 |
|
|||
|
| 1 2 2 1 | 1 3 2 5 | 159 95 | 59934 | -0.008941 |
|
|||
|
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | 0.034997 |
|
|||
|
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | -0.016577 |
|
|||
|
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | -0.010632 |
|
|||
|
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.019410 |
|
|||
|
| 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | -0.013213 |
|
|||
|
| 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | -0.016523 |
|
|||
|
| 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | -0.019058 |
|
|||
|
| 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.012411 |
|
|||
|
| 1 1 2 2 | 5 4 2 2 | 163 162 | 60643 | -0.011463 |
|
|||
|
| 1 1 2 2 | 9 5 2 2 | 167 163 | 61302 | 0.013012 |
|
|||
|
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.021632 |
|
|||
|
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.021524 |
|
|||
|
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | -0.008928 |
|
|||
|
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.033564 |
|
|||
|
| 3 3 1 1 | 3 2 5 4 | 95 71 | 76790 | 0.010406 |
|
|||
|
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | -0.013028 |
|
|||
|
| 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | -0.009132 |
|
|||
|
| 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | -0.009931 |
|
|||
|
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | -0.034997 |
|
|||
|
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | 0.016577 |
|
|||
|
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | 0.010632 |
|
|||
|
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.019410 |
|
|||
|
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | 0.014244 |
|
|||
|
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | -0.016822 |
|
|||
|
| 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | 0.009489 |
|
|||
|
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | -0.020198 |
|
|||
|
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | -0.013993 |
|
|||
|
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.013092 |
|
|||
|
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | 0.009725 |
|
|||
|
| 1 3 3 1 | 1 3 2 5 | 181 95 | 88639 | 0.008941 |
|
|||
|
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.021524 |
|
|||
|
| 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | 0.013213 |
|
|||
|
| 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | 0.016523 |
|
|||
|
| 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | -0.019058 |
|
|||
|
| 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.012411 |
|
|||
|
| 1 1 3 3 | 5 4 2 2 | 185 184 | 89458 | -0.011463 |
|
|||
|
| 1 1 3 3 | 9 5 2 2 | 189 185 | 90205 | 0.013012 |
|
|||
|
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.021632 |
|
|||
|
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | -0.022511 |
|
|||
|
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | 0.012418 |
|
|||
|
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.012829 |
|
|||
|
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | 0.022511 |
|
|||
|
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | -0.012418 |
|
|||
|
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.012829 |
|
|||
|
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | 0.016934 |
|
|||
|
| 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | 0.010015 |
|
|||
|
| 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | -0.010015 |
|
|||
|
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | 0.012391 |
|
|||
|
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | -0.012391 |
|
|||
|
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | -0.016934 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195390
|
|||
|
|
|||
|
Printed all double excitations greater than 0.008538
|
|||
|
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= 0.505641
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.443403 12.065613
|
|||
|
2 0.505696 13.760687
|
|||
|
|
|||
|
Converged root to diff. -0.000055 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -459.986487089581829
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0656 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6224 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3776 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1947
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 173 | | 0.900086 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.058131 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.061053 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.051722 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9055
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194548
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046379
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7607 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7306 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2694 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7352
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | 0.679661 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.679661 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.059010 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.059010 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9648
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195684
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041325
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.443403
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.443498 12.068191
|
|||
|
|
|||
|
Converged root to diff. -0.000095 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -460.048685165885786
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0682 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6482 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3518 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2054
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 173 | | 0.900206 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.057893 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.060866 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.051582 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9056
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194575
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046268
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216523
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.495104
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3552215661 9.6660705159
|
|||
|
2 0.4745171938 12.9122696760
|
|||
|
3 0.4935078858 13.4290326898
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -460.136961474020268
|
|||
|
@@ 1 2 -460.017665846313037
|
|||
|
@@ 1 3 -459.998675154408602
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.6661 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9484 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2279 % / 0.8238 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6999
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 173 | | 0.844022 |
|
|||
|
| 1 1 | 2 5 | 174 | | -0.352197 |
|
|||
|
| 1 1 | 3 5 | 175 | | 0.210879 |
|
|||
|
| 1 1 | 4 5 | 176 | | 0.301112 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.004337 |
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.016010 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.006397 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.020232 |
|
|||
|
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.014068 |
|
|||
|
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.009032 |
|
|||
|
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.008722 |
|
|||
|
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.010473 |
|
|||
|
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | 0.004154 |
|
|||
|
| 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.006876 |
|
|||
|
| 1 1 1 1 | 9 1 5 4 | 181 130 | (-) 16420 | -0.005314 |
|
|||
|
| 1 1 1 1 | 12 1 5 4 | 184 130 | (-) 16966 | 0.005197 |
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | 0.008641 |
|
|||
|
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.005951 |
|
|||
|
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004452 |
|
|||
|
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.004514 |
|
|||
|
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | 0.004349 |
|
|||
|
| 1 1 1 1 | 6 3 5 4 | 178 132 | (-) 15885 | -0.004278 |
|
|||
|
| 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | 0.005968 |
|
|||
|
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | -0.007956 |
|
|||
|
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.006202 |
|
|||
|
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.005609 |
|
|||
|
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.004637 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.004743 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.008318 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.006394 |
|
|||
|
| 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | 0.008097 |
|
|||
|
| 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | -0.010857 |
|
|||
|
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | -0.005853 |
|
|||
|
| 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | -0.007687 |
|
|||
|
| 1 1 1 1 | 9 2 5 5 | 181 174 | (-) 16464 | 0.004654 |
|
|||
|
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.005642 |
|
|||
|
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.010099 |
|
|||
|
| 1 1 1 1 | 12 4 5 5 | 184 176 | (-) 17012 | -0.004302 |
|
|||
|
| 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | -0.006518 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.009155 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.018604 |
|
|||
|
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.007631 |
|
|||
|
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004216 |
|
|||
|
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.008816 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.008148 |
|
|||
|
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.004301 |
|
|||
|
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | 0.006556 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.015081 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.016194 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.008111 |
|
|||
|
| 2 1 2 1 | 3 1 2 5 | 241 173 | (+) 29093 | -0.004308 |
|
|||
|
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.006232 |
|
|||
|
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.006797 |
|
|||
|
| 2 1 2 1 | 7 1 2 5 | 245 173 | (-) 30063 | -0.004182 |
|
|||
|
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.005429 |
|
|||
|
| 2 1 2 1 | 2 4 2 5 | 240 176 | (+) 28856 | -0.004249 |
|
|||
|
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.005918 |
|
|||
|
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.006061 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.009111 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.007557 |
|
|||
|
| 2 1 2 1 | 2 12 2 5 | 240 184 | (+) 28864 | 0.004103 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.009155 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.018604 |
|
|||
|
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.007631 |
|
|||
|
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004216 |
|
|||
|
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.008816 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.008148 |
|
|||
|
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.004301 |
|
|||
|
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | 0.006556 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.015081 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.016194 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.008111 |
|
|||
|
| 3 1 3 1 | 3 1 2 5 | 287 173 | (+) 41214 | -0.004308 |
|
|||
|
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.006232 |
|
|||
|
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.006797 |
|
|||
|
| 3 1 3 1 | 7 1 2 5 | 291 173 | (-) 42368 | -0.004182 |
|
|||
|
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.005429 |
|
|||
|
| 3 1 3 1 | 2 4 2 5 | 286 176 | (+) 40931 | -0.004249 |
|
|||
|
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.005918 |
|
|||
|
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.006061 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.009111 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.007557 |
|
|||
|
| 3 1 3 1 | 2 12 2 5 | 286 184 | (+) 40939 | 0.004103 |
|
|||
|
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.004868 |
|
|||
|
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.009078 |
|
|||
|
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005621 |
|
|||
|
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | -0.006259 |
|
|||
|
| 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | 0.005069 |
|
|||
|
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.004751 |
|
|||
|
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006153 |
|
|||
|
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.007415 |
|
|||
|
| 1 2 2 1 | 1 7 2 5 | 159 99 | (-) 59938 | 0.004714 |
|
|||
|
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.004751 |
|
|||
|
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.006061 |
|
|||
|
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.007415 |
|
|||
|
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.008962 |
|
|||
|
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.005028 |
|
|||
|
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005037 |
|
|||
|
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.008962 |
|
|||
|
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005037 |
|
|||
|
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.004868 |
|
|||
|
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.004751 |
|
|||
|
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.006061 |
|
|||
|
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.007415 |
|
|||
|
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.009078 |
|
|||
|
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005621 |
|
|||
|
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | -0.006259 |
|
|||
|
| 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | 0.005069 |
|
|||
|
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.004751 |
|
|||
|
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006153 |
|
|||
|
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.007415 |
|
|||
|
| 1 3 3 1 | 1 7 2 5 | 181 99 | (-) 88643 | 0.004714 |
|
|||
|
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.008962 |
|
|||
|
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005037 |
|
|||
|
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.008962 |
|
|||
|
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.005028 |
|
|||
|
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005037 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198946
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004102
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.9123 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9613 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3738 % / 0.6648 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7610
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | 0.657794 |
|
|||
|
| 2 2 | 2 2 | 240 | | -0.207104 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.657794 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.207104 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.035661 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198959
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020383
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4290 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7185 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2549 % / 1.0266 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7769
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | -0.674760 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.674760 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.044393 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9553
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198714
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022641
|
|||
|
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= 0.493508
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.355221 9.666056
|
|||
|
2 0.474516 12.912249
|
|||
|
3 0.493507 13.429008
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -459.998676047953666
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.6661 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9484 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2279 % / 0.8238 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6999
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 173 | | 0.844022 |
|
|||
|
| 1 1 | 2 5 | 174 | | -0.352197 |
|
|||
|
| 1 1 | 3 5 | 175 | | 0.210879 |
|
|||
|
| 1 1 | 4 5 | 176 | | 0.301112 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.004337 |
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.016010 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.006397 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.020232 |
|
|||
|
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.014068 |
|
|||
|
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.009032 |
|
|||
|
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.008722 |
|
|||
|
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.010473 |
|
|||
|
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | 0.004154 |
|
|||
|
| 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.006876 |
|
|||
|
| 1 1 1 1 | 9 1 5 4 | 181 130 | (-) 16420 | -0.005314 |
|
|||
|
| 1 1 1 1 | 12 1 5 4 | 184 130 | (-) 16966 | 0.005197 |
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | 0.008641 |
|
|||
|
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.005951 |
|
|||
|
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004452 |
|
|||
|
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.004514 |
|
|||
|
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | 0.004349 |
|
|||
|
| 1 1 1 1 | 6 3 5 4 | 178 132 | (-) 15885 | -0.004278 |
|
|||
|
| 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | 0.005968 |
|
|||
|
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | -0.007956 |
|
|||
|
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.006202 |
|
|||
|
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.005609 |
|
|||
|
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.004637 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.004743 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.008318 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.006394 |
|
|||
|
| 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | 0.008097 |
|
|||
|
| 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | -0.010857 |
|
|||
|
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | -0.005853 |
|
|||
|
| 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | -0.007687 |
|
|||
|
| 1 1 1 1 | 9 2 5 5 | 181 174 | (-) 16464 | 0.004654 |
|
|||
|
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.005642 |
|
|||
|
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.010099 |
|
|||
|
| 1 1 1 1 | 12 4 5 5 | 184 176 | (-) 17012 | -0.004302 |
|
|||
|
| 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | -0.006518 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.009155 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.018604 |
|
|||
|
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.007631 |
|
|||
|
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004216 |
|
|||
|
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.008816 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.008148 |
|
|||
|
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.004301 |
|
|||
|
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | 0.006556 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.015081 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.016194 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.008111 |
|
|||
|
| 2 1 2 1 | 3 1 2 5 | 241 173 | (+) 29093 | -0.004308 |
|
|||
|
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.006232 |
|
|||
|
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.006797 |
|
|||
|
| 2 1 2 1 | 7 1 2 5 | 245 173 | (-) 30063 | -0.004182 |
|
|||
|
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.005429 |
|
|||
|
| 2 1 2 1 | 2 4 2 5 | 240 176 | (+) 28856 | -0.004249 |
|
|||
|
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.005918 |
|
|||
|
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.006061 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.009111 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.007557 |
|
|||
|
| 2 1 2 1 | 2 12 2 5 | 240 184 | (+) 28864 | 0.004103 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.009155 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.018604 |
|
|||
|
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.007631 |
|
|||
|
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004216 |
|
|||
|
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.008816 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.008148 |
|
|||
|
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.004301 |
|
|||
|
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | 0.006556 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.015081 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.016194 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.008111 |
|
|||
|
| 3 1 3 1 | 3 1 2 5 | 287 173 | (+) 41214 | -0.004308 |
|
|||
|
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.006232 |
|
|||
|
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.006797 |
|
|||
|
| 3 1 3 1 | 7 1 2 5 | 291 173 | (-) 42368 | -0.004182 |
|
|||
|
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.005429 |
|
|||
|
| 3 1 3 1 | 2 4 2 5 | 286 176 | (+) 40931 | -0.004249 |
|
|||
|
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.005918 |
|
|||
|
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.006061 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.009111 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.007557 |
|
|||
|
| 3 1 3 1 | 2 12 2 5 | 286 184 | (+) 40939 | 0.004103 |
|
|||
|
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.004868 |
|
|||
|
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.009078 |
|
|||
|
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005621 |
|
|||
|
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | -0.006259 |
|
|||
|
| 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | 0.005069 |
|
|||
|
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.004751 |
|
|||
|
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006153 |
|
|||
|
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.007415 |
|
|||
|
| 1 2 2 1 | 1 7 2 5 | 159 99 | (-) 59938 | 0.004714 |
|
|||
|
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.004751 |
|
|||
|
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.006061 |
|
|||
|
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.007415 |
|
|||
|
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.008962 |
|
|||
|
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.005028 |
|
|||
|
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005037 |
|
|||
|
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.008962 |
|
|||
|
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005037 |
|
|||
|
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.004868 |
|
|||
|
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.004751 |
|
|||
|
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.006061 |
|
|||
|
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.007415 |
|
|||
|
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.009078 |
|
|||
|
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005621 |
|
|||
|
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | -0.006259 |
|
|||
|
| 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | 0.005069 |
|
|||
|
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.004751 |
|
|||
|
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006153 |
|
|||
|
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.007415 |
|
|||
|
| 1 3 3 1 | 1 7 2 5 | 181 99 | (-) 88643 | 0.004714 |
|
|||
|
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.008962 |
|
|||
|
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005037 |
|
|||
|
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.008962 |
|
|||
|
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.005028 |
|
|||
|
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005037 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198946
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004102
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.9122 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9613 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3738 % / 0.6648 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7610
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | 0.657794 |
|
|||
|
| 2 2 | 2 2 | 240 | | -0.207104 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.657794 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.207104 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.035661 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198959
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020383
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4290 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7185 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2549 % / 1.0266 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7769
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | -0.674760 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.674760 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.044393 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9553
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198714
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022641
|
|||
|
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= 0.474516
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.355215 9.665890
|
|||
|
2 0.474530 12.912622
|
|||
|
|
|||
|
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 -460.017652906219837
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.6659 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9484 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2279 % / 0.8237 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6999
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 173 | | 0.844022 |
|
|||
|
| 1 1 | 2 5 | 174 | | -0.352197 |
|
|||
|
| 1 1 | 3 5 | 175 | | 0.210880 |
|
|||
|
| 1 1 | 4 5 | 176 | | 0.301112 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.004337 |
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.016010 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.006397 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.020232 |
|
|||
|
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.014068 |
|
|||
|
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.009032 |
|
|||
|
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.008722 |
|
|||
|
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.010473 |
|
|||
|
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | 0.004154 |
|
|||
|
| 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.006876 |
|
|||
|
| 1 1 1 1 | 9 1 5 4 | 181 130 | (-) 16420 | -0.005314 |
|
|||
|
| 1 1 1 1 | 12 1 5 4 | 184 130 | (-) 16966 | 0.005197 |
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | 0.008641 |
|
|||
|
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.005951 |
|
|||
|
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004452 |
|
|||
|
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.004514 |
|
|||
|
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | 0.004349 |
|
|||
|
| 1 1 1 1 | 6 3 5 4 | 178 132 | (-) 15885 | -0.004278 |
|
|||
|
| 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | 0.005968 |
|
|||
|
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | -0.007956 |
|
|||
|
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.006202 |
|
|||
|
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.005609 |
|
|||
|
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.004636 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.004743 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.008318 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.006394 |
|
|||
|
| 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | 0.008097 |
|
|||
|
| 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | -0.010857 |
|
|||
|
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | -0.005853 |
|
|||
|
| 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | -0.007687 |
|
|||
|
| 1 1 1 1 | 9 2 5 5 | 181 174 | (-) 16464 | 0.004654 |
|
|||
|
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.005642 |
|
|||
|
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.010099 |
|
|||
|
| 1 1 1 1 | 12 4 5 5 | 184 176 | (-) 17012 | -0.004302 |
|
|||
|
| 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | -0.006518 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.009155 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.018604 |
|
|||
|
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.007631 |
|
|||
|
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004216 |
|
|||
|
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.008816 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.008148 |
|
|||
|
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.004301 |
|
|||
|
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | 0.006556 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.015081 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.016194 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.008111 |
|
|||
|
| 2 1 2 1 | 3 1 2 5 | 241 173 | (+) 29093 | -0.004308 |
|
|||
|
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.006232 |
|
|||
|
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.006797 |
|
|||
|
| 2 1 2 1 | 7 1 2 5 | 245 173 | (-) 30063 | -0.004182 |
|
|||
|
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.005429 |
|
|||
|
| 2 1 2 1 | 2 4 2 5 | 240 176 | (+) 28856 | -0.004249 |
|
|||
|
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.005918 |
|
|||
|
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.006061 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.009111 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.007557 |
|
|||
|
| 2 1 2 1 | 2 12 2 5 | 240 184 | (+) 28864 | 0.004103 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.009155 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.018604 |
|
|||
|
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.007631 |
|
|||
|
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004216 |
|
|||
|
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.008816 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.008148 |
|
|||
|
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.004301 |
|
|||
|
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | 0.006556 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.015081 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.016194 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.008111 |
|
|||
|
| 3 1 3 1 | 3 1 2 5 | 287 173 | (+) 41214 | -0.004308 |
|
|||
|
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.006232 |
|
|||
|
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.006797 |
|
|||
|
| 3 1 3 1 | 7 1 2 5 | 291 173 | (-) 42368 | -0.004182 |
|
|||
|
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.005429 |
|
|||
|
| 3 1 3 1 | 2 4 2 5 | 286 176 | (+) 40931 | -0.004249 |
|
|||
|
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.005918 |
|
|||
|
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.006061 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.009111 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.007557 |
|
|||
|
| 3 1 3 1 | 2 12 2 5 | 286 184 | (+) 40939 | 0.004103 |
|
|||
|
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.004868 |
|
|||
|
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.009078 |
|
|||
|
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005621 |
|
|||
|
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | -0.006259 |
|
|||
|
| 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | 0.005069 |
|
|||
|
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.004751 |
|
|||
|
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006152 |
|
|||
|
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.007415 |
|
|||
|
| 1 2 2 1 | 1 7 2 5 | 159 99 | (-) 59938 | 0.004714 |
|
|||
|
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.004751 |
|
|||
|
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.006061 |
|
|||
|
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.007415 |
|
|||
|
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.008962 |
|
|||
|
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.005028 |
|
|||
|
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005037 |
|
|||
|
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.008962 |
|
|||
|
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005037 |
|
|||
|
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.004868 |
|
|||
|
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.004751 |
|
|||
|
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.006061 |
|
|||
|
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.007415 |
|
|||
|
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.009078 |
|
|||
|
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005621 |
|
|||
|
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | -0.006259 |
|
|||
|
| 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | 0.005069 |
|
|||
|
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.004751 |
|
|||
|
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006152 |
|
|||
|
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.007415 |
|
|||
|
| 1 3 3 1 | 1 7 2 5 | 181 99 | (-) 88643 | 0.004714 |
|
|||
|
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.008962 |
|
|||
|
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005037 |
|
|||
|
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.008962 |
|
|||
|
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.005028 |
|
|||
|
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005037 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198946
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004102
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.9126 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9627 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3732 % / 0.6642 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7673
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | 0.657801 |
|
|||
|
| 2 2 | 2 2 | 240 | | -0.207107 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.657801 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.207107 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.035612 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198960
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020370
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.355215
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.355332 9.669063
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.355332
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.355332 9.669063
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -460.136851486544003
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.6691 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9573 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2257 % / 0.8170 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7417
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 173 | | 0.844082 |
|
|||
|
| 1 1 | 2 5 | 174 | | -0.352173 |
|
|||
|
| 1 1 | 3 5 | 175 | | 0.210860 |
|
|||
|
| 1 1 | 4 5 | 176 | | 0.301124 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.004334 |
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.015908 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.006368 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.020137 |
|
|||
|
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.014001 |
|
|||
|
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.008999 |
|
|||
|
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.008679 |
|
|||
|
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.010454 |
|
|||
|
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | 0.004146 |
|
|||
|
| 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.006864 |
|
|||
|
| 1 1 1 1 | 9 1 5 4 | 181 130 | (-) 16420 | -0.005306 |
|
|||
|
| 1 1 1 1 | 12 1 5 4 | 184 130 | (-) 16966 | 0.005196 |
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | 0.008608 |
|
|||
|
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.005930 |
|
|||
|
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004439 |
|
|||
|
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.004500 |
|
|||
|
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | 0.004333 |
|
|||
|
| 1 1 1 1 | 6 3 5 4 | 178 132 | (-) 15885 | -0.004269 |
|
|||
|
| 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | 0.005954 |
|
|||
|
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | -0.007929 |
|
|||
|
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.006182 |
|
|||
|
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.005587 |
|
|||
|
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.004634 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.004725 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.008271 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.006365 |
|
|||
|
| 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | 0.008062 |
|
|||
|
| 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | -0.010840 |
|
|||
|
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | -0.005841 |
|
|||
|
| 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | -0.007663 |
|
|||
|
| 1 1 1 1 | 9 2 5 5 | 181 174 | (-) 16464 | 0.004648 |
|
|||
|
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.005623 |
|
|||
|
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.010074 |
|
|||
|
| 1 1 1 1 | 12 4 5 5 | 184 176 | (-) 17012 | -0.004298 |
|
|||
|
| 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | -0.006508 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.009109 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.018516 |
|
|||
|
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.007623 |
|
|||
|
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004217 |
|
|||
|
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.008805 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.008120 |
|
|||
|
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.004285 |
|
|||
|
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | 0.006530 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.014911 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.016029 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.008036 |
|
|||
|
| 2 1 2 1 | 3 1 2 5 | 241 173 | (+) 29093 | -0.004290 |
|
|||
|
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.006213 |
|
|||
|
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.006776 |
|
|||
|
| 2 1 2 1 | 7 1 2 5 | 245 173 | (-) 30063 | -0.004179 |
|
|||
|
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.005408 |
|
|||
|
| 2 1 2 1 | 2 4 2 5 | 240 176 | (+) 28856 | -0.004222 |
|
|||
|
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.005881 |
|
|||
|
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.006042 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.009075 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.007522 |
|
|||
|
| 2 1 2 1 | 2 12 2 5 | 240 184 | (+) 28864 | 0.004096 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.009109 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.018516 |
|
|||
|
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.007623 |
|
|||
|
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004217 |
|
|||
|
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.008805 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.008120 |
|
|||
|
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.004285 |
|
|||
|
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | 0.006530 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.014911 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.016029 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.008036 |
|
|||
|
| 3 1 3 1 | 3 1 2 5 | 287 173 | (+) 41214 | -0.004290 |
|
|||
|
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.006213 |
|
|||
|
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.006776 |
|
|||
|
| 3 1 3 1 | 7 1 2 5 | 291 173 | (-) 42368 | -0.004179 |
|
|||
|
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.005408 |
|
|||
|
| 3 1 3 1 | 2 4 2 5 | 286 176 | (+) 40931 | -0.004222 |
|
|||
|
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.005881 |
|
|||
|
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.006042 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.009075 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.007522 |
|
|||
|
| 3 1 3 1 | 2 12 2 5 | 286 184 | (+) 40939 | 0.004096 |
|
|||
|
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.004859 |
|
|||
|
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.009041 |
|
|||
|
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005612 |
|
|||
|
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | -0.006202 |
|
|||
|
| 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | 0.005030 |
|
|||
|
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.004731 |
|
|||
|
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006140 |
|
|||
|
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.007392 |
|
|||
|
| 1 2 2 1 | 1 7 2 5 | 159 99 | (-) 59938 | 0.004711 |
|
|||
|
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.004731 |
|
|||
|
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.006042 |
|
|||
|
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.007392 |
|
|||
|
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.008864 |
|
|||
|
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.004986 |
|
|||
|
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005032 |
|
|||
|
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.008864 |
|
|||
|
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005032 |
|
|||
|
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.004859 |
|
|||
|
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.004731 |
|
|||
|
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.006042 |
|
|||
|
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.007392 |
|
|||
|
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.009041 |
|
|||
|
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005612 |
|
|||
|
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | -0.006202 |
|
|||
|
| 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | 0.005030 |
|
|||
|
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.004731 |
|
|||
|
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006140 |
|
|||
|
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.007392 |
|
|||
|
| 1 3 3 1 | 1 7 2 5 | 181 99 | (-) 88643 | 0.004711 |
|
|||
|
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.008864 |
|
|||
|
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005032 |
|
|||
|
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.008864 |
|
|||
|
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.004986 |
|
|||
|
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005032 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198955
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004085
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101465
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.473313
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2788489064 7.5878647274
|
|||
|
2 0.4236076452 11.5269503866
|
|||
|
3 0.4706445292 12.8068891110
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -460.213334133801823
|
|||
|
@@ 2 2 -460.068575395003450
|
|||
|
@@ 2 3 -460.021538510937262
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5879 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.8529 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.1471 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9074
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.897096 |
|
|||
|
| 1 2 | 2 2 | 160 | | -0.248304 |
|
|||
|
| 1 2 | 4 2 | 162 | | 0.228596 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | -0.051289 |
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.086511 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.057289 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.062021 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9674
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193755
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049587
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5270 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5630 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4370 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1704
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.277082 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.687652 |
|
|||
|
| 1 2 | 3 2 | 161 | | -0.607711 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.060243 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.048575 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.060098 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9636
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194487
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046635
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.8069 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9306 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0694 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3274
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 160 | | 0.622230 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.737204 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.073026 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.050937 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.051001 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9701
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194865
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045031
|
|||
|
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= 0.470645
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.278852 7.587948
|
|||
|
2 0.423609 11.526982
|
|||
|
3 0.470646 12.806917
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -460.021537483875989
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5879 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.8529 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.1471 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9074
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.897100 |
|
|||
|
| 1 2 | 2 2 | 160 | | -0.248295 |
|
|||
|
| 1 2 | 4 2 | 162 | | 0.228596 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | -0.051289 |
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.086511 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.057289 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.062021 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9674
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193755
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049587
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5270 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5630 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4370 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1704
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.277069 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.687662 |
|
|||
|
| 1 2 | 3 2 | 161 | | -0.607705 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.060242 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.048576 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.060099 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9636
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194487
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046635
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.8069 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9306 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0694 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3274
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 160 | | 0.622217 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.737216 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.073027 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.050937 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.051000 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9701
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194865
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045031
|
|||
|
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= 0.423609
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.278937 7.590260
|
|||
|
2 0.423666 11.528537
|
|||
|
|
|||
|
Converged root to diff. -0.000057 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -460.068517102076783
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5903 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.8767 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.1233 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9155
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.897276 |
|
|||
|
| 1 2 | 2 2 | 160 | | -0.248203 |
|
|||
|
| 1 2 | 4 2 | 162 | | 0.228556 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | -0.051220 |
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.086196 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.057160 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.061792 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9675
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193780
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049491
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5285 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5852 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4148 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1795
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.277019 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.687797 |
|
|||
|
| 1 2 | 3 2 | 161 | | -0.607758 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.060077 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.048381 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.059890 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9637
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194510
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046539
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.278937
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.279182 7.596942
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.279182
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.279182 7.596934
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -460.213000840780694
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5969 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9421 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0579 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9379
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.897726 |
|
|||
|
| 1 2 | 2 2 | 160 | | -0.248012 |
|
|||
|
| 1 2 | 4 2 | 162 | | 0.228505 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | -0.051027 |
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.085272 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.056775 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.061198 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9677
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193847
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049226
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 202707
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.464963
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2591652089 7.0522440738
|
|||
|
2 0.4037346471 10.9861786001
|
|||
|
3 0.4627521783 12.5921273170
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -460.233017831238783
|
|||
|
@@ 2 2 -460.088448393095916
|
|||
|
@@ 2 3 -460.029430861886397
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0522 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4829 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2467 % / 1.2705 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0569
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.891107 |
|
|||
|
| 1 2 | 2 2 | 160 | | -0.305055 |
|
|||
|
| 1 2 | 4 2 | 162 | | 0.262413 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.036743 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.026643 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031852 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9793
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198477
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024634
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9862 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5843 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3139 % / 1.1018 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3450
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.322548 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.653499 |
|
|||
|
| 1 2 | 3 2 | 161 | | -0.647494 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 10 12 2 3 | 33 98 | (-) 21664 | 0.005302 |
|
|||
|
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005399 |
|
|||
|
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.008323 |
|
|||
|
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.007229 |
|
|||
|
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.004968 |
|
|||
|
| 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | 0.004843 |
|
|||
|
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | 0.010964 |
|
|||
|
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.010328 |
|
|||
|
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.006041 |
|
|||
|
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.005837 |
|
|||
|
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.005610 |
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.011983 |
|
|||
|
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.015246 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.008514 |
|
|||
|
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | 0.004984 |
|
|||
|
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.015265 |
|
|||
|
| 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | -0.008062 |
|
|||
|
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.009746 |
|
|||
|
| 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | 0.006226 |
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.008931 |
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.018052 |
|
|||
|
| 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | -0.006558 |
|
|||
|
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | 0.008183 |
|
|||
|
| 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.005168 |
|
|||
|
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.008740 |
|
|||
|
| 2 2 1 2 | 20 6 2 1 | 43 221 | (-) 49103 | 0.005031 |
|
|||
|
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.017779 |
|
|||
|
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | -0.009656 |
|
|||
|
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.013582 |
|
|||
|
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.005597 |
|
|||
|
| 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | -0.005419 |
|
|||
|
| 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | -0.008000 |
|
|||
|
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.008178 |
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.016890 |
|
|||
|
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | -0.007006 |
|
|||
|
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | 0.008426 |
|
|||
|
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | 0.004833 |
|
|||
|
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.009580 |
|
|||
|
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | 0.010675 |
|
|||
|
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | -0.007474 |
|
|||
|
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.006983 |
|
|||
|
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.009754 |
|
|||
|
| 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | 0.005363 |
|
|||
|
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | -0.007777 |
|
|||
|
| 2 2 1 2 | 22 15 3 1 | 68 230 | (-) 51135 | 0.006480 |
|
|||
|
| 2 2 1 2 | 23 15 3 1 | 69 230 | (+) 51136 | 0.007124 |
|
|||
|
| 2 2 1 2 | 23 15 3 1 | 69 230 | (-) 51136 | -0.006738 |
|
|||
|
| 2 2 1 2 | 1 15 4 1 | 70 230 | (+) 51137 | -0.004957 |
|
|||
|
| 2 2 1 2 | 2 15 4 1 | 71 230 | (-) 51138 | 0.004779 |
|
|||
|
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.007607 |
|
|||
|
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | 0.007086 |
|
|||
|
| 2 2 1 2 | 5 19 5 1 | 97 234 | (-) 52056 | 0.005042 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.019041 |
|
|||
|
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.005705 |
|
|||
|
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.008641 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.015808 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.019253 |
|
|||
|
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.005217 |
|
|||
|
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.006905 |
|
|||
|
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | 0.007018 |
|
|||
|
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.007471 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.016455 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.022705 |
|
|||
|
| 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | -0.010176 |
|
|||
|
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.013454 |
|
|||
|
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | 0.017483 |
|
|||
|
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.006227 |
|
|||
|
| 1 2 2 2 | 41 5 1 1 | 156 220 | (-) 48993 | 0.009065 |
|
|||
|
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.012732 |
|
|||
|
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.009376 |
|
|||
|
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.006770 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.007652 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.018945 |
|
|||
|
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | -0.005590 |
|
|||
|
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | 0.008981 |
|
|||
|
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | -0.004833 |
|
|||
|
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.006833 |
|
|||
|
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.006315 |
|
|||
|
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.013697 |
|
|||
|
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.005850 |
|
|||
|
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.013491 |
|
|||
|
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.005897 |
|
|||
|
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | 0.004917 |
|
|||
|
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.005455 |
|
|||
|
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005940 |
|
|||
|
| 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | -0.004917 |
|
|||
|
| 1 2 2 2 | 20 15 1 1 | 135 230 | (-) 51202 | 0.004945 |
|
|||
|
| 1 2 2 2 | 23 15 2 1 | 181 230 | (+) 51248 | -0.004989 |
|
|||
|
| 1 2 2 2 | 23 15 2 1 | 181 230 | (-) 51248 | 0.006109 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.018859 |
|
|||
|
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | 0.007237 |
|
|||
|
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.008324 |
|
|||
|
| 4 2 3 2 | 8 5 2 1 | 220 220 | (-) 49057 | -0.005031 |
|
|||
|
| 4 2 3 2 | 9 5 2 1 | 221 220 | (-) 49058 | -0.004793 |
|
|||
|
| 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | -0.006170 |
|
|||
|
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.006833 |
|
|||
|
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.006315 |
|
|||
|
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.013697 |
|
|||
|
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.005850 |
|
|||
|
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.013491 |
|
|||
|
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | -0.004917 |
|
|||
|
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.005455 |
|
|||
|
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.007607 |
|
|||
|
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.007086 |
|
|||
|
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.009754 |
|
|||
|
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.008461 |
|
|||
|
| 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | 0.006226 |
|
|||
|
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.006770 |
|
|||
|
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.005897 |
|
|||
|
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.008566 |
|
|||
|
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | -0.005029 |
|
|||
|
| 4 4 1 2 | 11 2 2 2 | 22 128 | (-) 87152 | -0.005031 |
|
|||
|
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | 0.004833 |
|
|||
|
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.010044 |
|
|||
|
| 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.006788 |
|
|||
|
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.008454 |
|
|||
|
| 2 1 3 3 | 13 17 2 2 | 137 197 | (-) 97410 | -0.005031 |
|
|||
|
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | 0.004833 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9802
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198579
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004759
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5921 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4826 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3301 % / 1.1873 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0563
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 160 | | 0.655897 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.723301 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.027179 |
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.027354 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.025686 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.029441 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9779
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198477
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024636
|
|||
|
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= 0.462752
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.259164 7.052215
|
|||
|
2 0.403732 10.986115
|
|||
|
3 0.462750 12.592065
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -460.029433162850864
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0522 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4829 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2467 % / 1.2705 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0569
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.891112 |
|
|||
|
| 1 2 | 2 2 | 160 | | -0.305045 |
|
|||
|
| 1 2 | 4 2 | 162 | | 0.262414 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.036743 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.026644 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031852 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9793
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198477
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024634
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9861 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5844 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3139 % / 1.1018 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3450
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.322534 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.653513 |
|
|||
|
| 1 2 | 3 2 | 161 | | -0.647487 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 10 12 2 3 | 33 98 | (-) 21664 | 0.005302 |
|
|||
|
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005399 |
|
|||
|
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.008323 |
|
|||
|
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.007228 |
|
|||
|
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.004968 |
|
|||
|
| 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | 0.004843 |
|
|||
|
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | 0.010965 |
|
|||
|
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.010328 |
|
|||
|
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.006041 |
|
|||
|
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.005837 |
|
|||
|
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.005610 |
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.011983 |
|
|||
|
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.015246 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.008514 |
|
|||
|
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | 0.004984 |
|
|||
|
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.015265 |
|
|||
|
| 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | -0.008062 |
|
|||
|
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.009747 |
|
|||
|
| 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | 0.006226 |
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.008931 |
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.018052 |
|
|||
|
| 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | -0.006558 |
|
|||
|
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | 0.008183 |
|
|||
|
| 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.005168 |
|
|||
|
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.008740 |
|
|||
|
| 2 2 1 2 | 20 6 2 1 | 43 221 | (-) 49103 | 0.005031 |
|
|||
|
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.017779 |
|
|||
|
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | -0.009656 |
|
|||
|
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.013581 |
|
|||
|
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.005596 |
|
|||
|
| 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | -0.005419 |
|
|||
|
| 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | -0.008000 |
|
|||
|
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.008177 |
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.016890 |
|
|||
|
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | -0.007006 |
|
|||
|
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | 0.008425 |
|
|||
|
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | 0.004833 |
|
|||
|
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.009580 |
|
|||
|
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | 0.010675 |
|
|||
|
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | -0.007474 |
|
|||
|
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.006983 |
|
|||
|
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.009754 |
|
|||
|
| 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | 0.005363 |
|
|||
|
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | -0.007777 |
|
|||
|
| 2 2 1 2 | 22 15 3 1 | 68 230 | (-) 51135 | 0.006480 |
|
|||
|
| 2 2 1 2 | 23 15 3 1 | 69 230 | (+) 51136 | 0.007124 |
|
|||
|
| 2 2 1 2 | 23 15 3 1 | 69 230 | (-) 51136 | -0.006738 |
|
|||
|
| 2 2 1 2 | 1 15 4 1 | 70 230 | (+) 51137 | -0.004957 |
|
|||
|
| 2 2 1 2 | 2 15 4 1 | 71 230 | (-) 51138 | 0.004779 |
|
|||
|
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.007607 |
|
|||
|
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | 0.007086 |
|
|||
|
| 2 2 1 2 | 5 19 5 1 | 97 234 | (-) 52056 | 0.005042 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.019041 |
|
|||
|
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.005705 |
|
|||
|
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.008641 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.015808 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.019253 |
|
|||
|
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.005217 |
|
|||
|
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.006905 |
|
|||
|
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | 0.007018 |
|
|||
|
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.007471 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.016455 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.022706 |
|
|||
|
| 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | -0.010176 |
|
|||
|
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.013455 |
|
|||
|
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | 0.017484 |
|
|||
|
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.006227 |
|
|||
|
| 1 2 2 2 | 41 5 1 1 | 156 220 | (-) 48993 | 0.009065 |
|
|||
|
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.012732 |
|
|||
|
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.009376 |
|
|||
|
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.006770 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.007652 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.018945 |
|
|||
|
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | -0.005589 |
|
|||
|
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | 0.008981 |
|
|||
|
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | -0.004833 |
|
|||
|
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.006833 |
|
|||
|
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.006315 |
|
|||
|
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.013697 |
|
|||
|
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.005850 |
|
|||
|
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.013490 |
|
|||
|
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.005897 |
|
|||
|
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | 0.004917 |
|
|||
|
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.005455 |
|
|||
|
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005940 |
|
|||
|
| 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | -0.004917 |
|
|||
|
| 1 2 2 2 | 20 15 1 1 | 135 230 | (-) 51202 | 0.004945 |
|
|||
|
| 1 2 2 2 | 23 15 2 1 | 181 230 | (+) 51248 | -0.004989 |
|
|||
|
| 1 2 2 2 | 23 15 2 1 | 181 230 | (-) 51248 | 0.006109 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.018860 |
|
|||
|
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | 0.007237 |
|
|||
|
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.008325 |
|
|||
|
| 4 2 3 2 | 8 5 2 1 | 220 220 | (-) 49057 | -0.005031 |
|
|||
|
| 4 2 3 2 | 9 5 2 1 | 221 220 | (-) 49058 | -0.004793 |
|
|||
|
| 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | -0.006170 |
|
|||
|
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.006833 |
|
|||
|
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.006315 |
|
|||
|
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.013697 |
|
|||
|
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.005850 |
|
|||
|
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.013490 |
|
|||
|
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | -0.004917 |
|
|||
|
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.005455 |
|
|||
|
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.007607 |
|
|||
|
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.007086 |
|
|||
|
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.009754 |
|
|||
|
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.008461 |
|
|||
|
| 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | 0.006226 |
|
|||
|
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.006770 |
|
|||
|
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.005897 |
|
|||
|
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.008566 |
|
|||
|
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | -0.005029 |
|
|||
|
| 4 4 1 2 | 11 2 2 2 | 22 128 | (-) 87152 | -0.005031 |
|
|||
|
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | 0.004833 |
|
|||
|
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.010044 |
|
|||
|
| 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.006788 |
|
|||
|
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.008454 |
|
|||
|
| 2 1 3 3 | 13 17 2 2 | 137 197 | (-) 97410 | -0.005031 |
|
|||
|
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | 0.004833 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9802
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198579
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004759
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5921 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4826 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3300 % / 1.1873 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0563
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 160 | | 0.655885 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.723313 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.027178 |
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.027354 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.025687 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.029441 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9779
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198477
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024636
|
|||
|
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= 0.403732
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.259247 7.054472
|
|||
|
2 0.403783 10.987498
|
|||
|
|
|||
|
Converged root to diff. -0.000051 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -460.088399892404993
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0545 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4904 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2452 % / 1.2644 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0772
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.891208 |
|
|||
|
| 1 2 | 2 2 | 160 | | -0.304961 |
|
|||
|
| 1 2 | 4 2 | 162 | | 0.262366 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.036566 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.026571 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031700 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9794
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198485
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024573
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9875 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5923 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3117 % / 1.0961 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3687
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.322469 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.653600 |
|
|||
|
| 1 2 | 3 2 | 161 | | -0.647496 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 10 12 2 3 | 33 98 | (-) 21664 | 0.005290 |
|
|||
|
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005389 |
|
|||
|
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.008302 |
|
|||
|
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.007207 |
|
|||
|
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.004955 |
|
|||
|
| 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | 0.004840 |
|
|||
|
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | 0.010953 |
|
|||
|
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.010312 |
|
|||
|
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.006040 |
|
|||
|
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.005835 |
|
|||
|
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.005597 |
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.011876 |
|
|||
|
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.015165 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.008468 |
|
|||
|
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | 0.004974 |
|
|||
|
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.015238 |
|
|||
|
| 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | -0.008042 |
|
|||
|
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.009737 |
|
|||
|
| 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | 0.006216 |
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.008871 |
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.017955 |
|
|||
|
| 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | -0.006519 |
|
|||
|
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | 0.008139 |
|
|||
|
| 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.005164 |
|
|||
|
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.008732 |
|
|||
|
| 2 2 1 2 | 20 6 2 1 | 43 221 | (-) 49103 | 0.005028 |
|
|||
|
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.017679 |
|
|||
|
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | -0.009615 |
|
|||
|
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.013509 |
|
|||
|
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.005574 |
|
|||
|
| 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | -0.005395 |
|
|||
|
| 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | -0.007982 |
|
|||
|
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.008162 |
|
|||
|
| 2 2 1 2 | 17 7 1 1 | 17 222 | (-) 49300 | -0.004752 |
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.016833 |
|
|||
|
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | -0.006991 |
|
|||
|
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | 0.008420 |
|
|||
|
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | 0.004829 |
|
|||
|
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.009534 |
|
|||
|
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | 0.010639 |
|
|||
|
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | -0.007455 |
|
|||
|
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.006964 |
|
|||
|
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.009726 |
|
|||
|
| 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | 0.005333 |
|
|||
|
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | -0.007760 |
|
|||
|
| 2 2 1 2 | 22 15 3 1 | 68 230 | (-) 51135 | 0.006467 |
|
|||
|
| 2 2 1 2 | 23 15 3 1 | 69 230 | (+) 51136 | 0.007115 |
|
|||
|
| 2 2 1 2 | 23 15 3 1 | 69 230 | (-) 51136 | -0.006729 |
|
|||
|
| 2 2 1 2 | 1 15 4 1 | 70 230 | (+) 51137 | -0.004948 |
|
|||
|
| 2 2 1 2 | 2 15 4 1 | 71 230 | (-) 51138 | 0.004774 |
|
|||
|
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.007605 |
|
|||
|
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | 0.007083 |
|
|||
|
| 2 2 1 2 | 5 19 5 1 | 97 234 | (-) 52056 | 0.005039 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.018915 |
|
|||
|
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.005666 |
|
|||
|
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.008630 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.015676 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.019114 |
|
|||
|
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.005177 |
|
|||
|
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.006858 |
|
|||
|
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | 0.007006 |
|
|||
|
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.007459 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.016354 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.022598 |
|
|||
|
| 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | -0.010138 |
|
|||
|
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.013400 |
|
|||
|
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | 0.017437 |
|
|||
|
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.006221 |
|
|||
|
| 1 2 2 2 | 41 5 1 1 | 156 220 | (-) 48993 | 0.009060 |
|
|||
|
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.012702 |
|
|||
|
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.009363 |
|
|||
|
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.006759 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.007613 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.018866 |
|
|||
|
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | -0.005583 |
|
|||
|
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | 0.008972 |
|
|||
|
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | -0.004829 |
|
|||
|
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.006817 |
|
|||
|
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.006308 |
|
|||
|
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.013679 |
|
|||
|
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.005842 |
|
|||
|
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.013471 |
|
|||
|
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.005890 |
|
|||
|
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | 0.004905 |
|
|||
|
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.005443 |
|
|||
|
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005924 |
|
|||
|
| 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | -0.004908 |
|
|||
|
| 1 2 2 2 | 20 15 1 1 | 135 230 | (-) 51202 | 0.004936 |
|
|||
|
| 1 2 2 2 | 23 15 2 1 | 181 230 | (+) 51248 | -0.004978 |
|
|||
|
| 1 2 2 2 | 23 15 2 1 | 181 230 | (-) 51248 | 0.006098 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.018782 |
|
|||
|
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | 0.007201 |
|
|||
|
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.008321 |
|
|||
|
| 4 2 3 2 | 8 5 2 1 | 220 220 | (-) 49057 | -0.005028 |
|
|||
|
| 4 2 3 2 | 9 5 2 1 | 221 220 | (-) 49058 | -0.004788 |
|
|||
|
| 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | -0.006161 |
|
|||
|
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.006817 |
|
|||
|
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.006308 |
|
|||
|
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.013679 |
|
|||
|
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.005842 |
|
|||
|
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.013471 |
|
|||
|
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | -0.004905 |
|
|||
|
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.005443 |
|
|||
|
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.007605 |
|
|||
|
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.007083 |
|
|||
|
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.009726 |
|
|||
|
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.008438 |
|
|||
|
| 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | 0.006216 |
|
|||
|
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.006759 |
|
|||
|
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.005890 |
|
|||
|
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.008545 |
|
|||
|
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | -0.005023 |
|
|||
|
| 4 4 1 2 | 11 2 2 2 | 22 128 | (-) 87152 | -0.005028 |
|
|||
|
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | 0.004829 |
|
|||
|
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.010018 |
|
|||
|
| 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.006767 |
|
|||
|
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.008431 |
|
|||
|
| 2 1 3 3 | 13 17 2 2 | 137 197 | (-) 97410 | -0.005028 |
|
|||
|
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | 0.004829 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9802
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198587
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004746
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.259247
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.259440 7.059725
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.259440
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.259440 7.059726
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -460.232742874970882
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0597 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5070 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2423 % / 1.2507 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1228
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.891395 |
|
|||
|
| 1 2 | 2 2 | 160 | | -0.304824 |
|
|||
|
| 1 2 | 4 2 | 162 | | 0.262295 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.036150 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.026391 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031381 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9794
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198501
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024438
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101465
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.473313
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2788489064 7.5878647274
|
|||
|
2 0.4236076452 11.5269503866
|
|||
|
3 0.4706445292 12.8068891110
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -460.213334133802050
|
|||
|
@@ 3 2 -460.068575395003620
|
|||
|
@@ 3 3 -460.021538510937205
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5879 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.8529 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.1471 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9074
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.897096 |
|
|||
|
| 1 3 | 2 2 | 182 | | -0.248304 |
|
|||
|
| 1 3 | 4 2 | 184 | | 0.228596 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | -0.051289 |
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.062021 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.086511 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.057289 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9674
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193755
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049587
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5270 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5630 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4370 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1704
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.277082 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.687652 |
|
|||
|
| 1 3 | 3 2 | 183 | | -0.607711 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.060098 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.048575 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.060243 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9636
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194487
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046635
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.8069 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9306 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0694 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3274
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 182 | | 0.622230 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.737204 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.051001 |
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.050937 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.073026 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9701
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194865
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045031
|
|||
|
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= 0.470645
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.278852 7.587948
|
|||
|
2 0.423609 11.526982
|
|||
|
3 0.470646 12.806917
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -460.021537483876216
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5879 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.8529 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.1471 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9074
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.897100 |
|
|||
|
| 1 3 | 2 2 | 182 | | -0.248295 |
|
|||
|
| 1 3 | 4 2 | 184 | | 0.228596 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | -0.051289 |
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.062021 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.086511 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.057289 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9674
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193755
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049587
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5270 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5630 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4370 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1704
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.277069 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.687662 |
|
|||
|
| 1 3 | 3 2 | 183 | | -0.607705 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.060099 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.048576 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.060242 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9636
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194487
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046635
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.8069 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9306 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0694 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3274
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 182 | | 0.622217 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.737216 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.051000 |
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.050937 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.073027 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9701
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194865
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045031
|
|||
|
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= 0.423609
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.278937 7.590260
|
|||
|
2 0.423666 11.528537
|
|||
|
|
|||
|
Converged root to diff. -0.000057 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -460.068517102076953
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5903 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.8767 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.1233 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9155
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.897276 |
|
|||
|
| 1 3 | 2 2 | 182 | | -0.248203 |
|
|||
|
| 1 3 | 4 2 | 184 | | 0.228556 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | -0.051220 |
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.061792 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.086196 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.057160 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9675
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193780
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049491
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5285 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5852 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4148 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1795
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.277019 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.687797 |
|
|||
|
| 1 3 | 3 2 | 183 | | -0.607758 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.059890 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.048381 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.060077 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9637
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194510
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046539
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.278937
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.279182 7.596942
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.279182
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.279182 7.596934
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -460.213000840780751
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5969 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9421 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0579 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9379
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.897726 |
|
|||
|
| 1 3 | 2 2 | 182 | | -0.248012 |
|
|||
|
| 1 3 | 4 2 | 184 | | 0.228505 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | -0.051027 |
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.061198 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.085272 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.056775 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9677
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193847
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049226
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 202707
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.464963
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2591652089 7.0522440738
|
|||
|
2 0.4037346471 10.9861786001
|
|||
|
3 0.4627521783 12.5921273170
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -460.233017831238897
|
|||
|
@@ 3 2 -460.088448393096030
|
|||
|
@@ 3 3 -460.029430861886453
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0522 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4829 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2467 % / 1.2705 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0569
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.891107 |
|
|||
|
| 1 3 | 2 2 | 182 | | -0.305055 |
|
|||
|
| 1 3 | 4 2 | 184 | | 0.262413 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031852 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.036743 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.026643 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9793
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198477
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024634
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9862 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5843 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3139 % / 1.1018 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3450
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.322548 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.653499 |
|
|||
|
| 1 3 | 3 2 | 183 | | -0.647494 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 10 12 2 3 | 33 98 | (-) 21664 | 0.005302 |
|
|||
|
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005399 |
|
|||
|
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.008323 |
|
|||
|
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.006833 |
|
|||
|
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.006315 |
|
|||
|
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.013697 |
|
|||
|
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.005850 |
|
|||
|
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.013491 |
|
|||
|
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | -0.004917 |
|
|||
|
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.005455 |
|
|||
|
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.007607 |
|
|||
|
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.007086 |
|
|||
|
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.004968 |
|
|||
|
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.007229 |
|
|||
|
| 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | 0.004843 |
|
|||
|
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | 0.010964 |
|
|||
|
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.010328 |
|
|||
|
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.006041 |
|
|||
|
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.005837 |
|
|||
|
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.008461 |
|
|||
|
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.005610 |
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.019041 |
|
|||
|
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.005705 |
|
|||
|
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.008641 |
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.018052 |
|
|||
|
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | 0.008183 |
|
|||
|
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.008740 |
|
|||
|
| 3 2 1 2 | 15 13 3 2 | 61 251 | (-) 55811 | 0.005031 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.018859 |
|
|||
|
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | 0.007237 |
|
|||
|
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.008324 |
|
|||
|
| 3 2 1 2 | 15 13 5 2 | 107 251 | (-) 55857 | -0.005031 |
|
|||
|
| 3 2 1 2 | 16 13 5 2 | 108 251 | (-) 55858 | -0.004793 |
|
|||
|
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.012732 |
|
|||
|
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.009376 |
|
|||
|
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.006770 |
|
|||
|
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.017779 |
|
|||
|
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | -0.009656 |
|
|||
|
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.013582 |
|
|||
|
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.005597 |
|
|||
|
| 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | -0.005419 |
|
|||
|
| 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | -0.008000 |
|
|||
|
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.008178 |
|
|||
|
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | -0.004917 |
|
|||
|
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.005455 |
|
|||
|
| 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | 0.005363 |
|
|||
|
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | -0.007777 |
|
|||
|
| 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | -0.006170 |
|
|||
|
| 3 2 1 2 | 22 23 1 2 | 22 261 | (-) 58002 | 0.004945 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.011983 |
|
|||
|
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.015246 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.008514 |
|
|||
|
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | 0.004984 |
|
|||
|
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.006983 |
|
|||
|
| 4 2 2 2 | 6 22 2 2 | 132 260 | (-) 57889 | 0.006480 |
|
|||
|
| 4 2 2 2 | 7 22 2 2 | 133 260 | (+) 57890 | 0.007124 |
|
|||
|
| 4 2 2 2 | 7 22 2 2 | 133 260 | (-) 57890 | -0.006738 |
|
|||
|
| 4 2 2 2 | 8 22 2 2 | 134 260 | (+) 57891 | -0.004957 |
|
|||
|
| 4 2 2 2 | 9 22 2 2 | 135 260 | (-) 57892 | 0.004779 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.019253 |
|
|||
|
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.006905 |
|
|||
|
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.007471 |
|
|||
|
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.015265 |
|
|||
|
| 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | -0.008062 |
|
|||
|
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.009746 |
|
|||
|
| 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | -0.006226 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.016455 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.022705 |
|
|||
|
| 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | -0.010176 |
|
|||
|
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.013454 |
|
|||
|
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | 0.017483 |
|
|||
|
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.006227 |
|
|||
|
| 1 2 3 2 | 40 12 2 2 | 220 250 | (-) 55747 | 0.009065 |
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.018945 |
|
|||
|
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | 0.008981 |
|
|||
|
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | -0.004833 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.016890 |
|
|||
|
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | -0.007006 |
|
|||
|
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | 0.008426 |
|
|||
|
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | 0.004833 |
|
|||
|
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.009580 |
|
|||
|
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | 0.010675 |
|
|||
|
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | -0.007474 |
|
|||
|
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.006833 |
|
|||
|
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.006315 |
|
|||
|
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.013697 |
|
|||
|
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.005850 |
|
|||
|
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.013491 |
|
|||
|
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.005897 |
|
|||
|
| 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | -0.004917 |
|
|||
|
| 1 2 3 2 | 19 22 2 2 | 199 260 | (-) 57956 | 0.006109 |
|
|||
|
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.007607 |
|
|||
|
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | -0.007086 |
|
|||
|
| 1 3 3 3 | 24 3 1 1 | 161 264 | (-) 58810 | 0.005042 |
|
|||
|
| 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | 0.006226 |
|
|||
|
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.006770 |
|
|||
|
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.005897 |
|
|||
|
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | 0.004833 |
|
|||
|
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.015808 |
|
|||
|
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.008931 |
|
|||
|
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.007652 |
|
|||
|
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.009754 |
|
|||
|
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.010044 |
|
|||
|
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005940 |
|
|||
|
| 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.006788 |
|
|||
|
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.008566 |
|
|||
|
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.009754 |
|
|||
|
| 2 1 3 2 | 23 12 2 1 | 147 127 | (-) 87130 | -0.005031 |
|
|||
|
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.008454 |
|
|||
|
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.005217 |
|
|||
|
| 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | 0.006558 |
|
|||
|
| 2 1 3 2 | 11 33 1 2 | 112 191 | (+) 96503 | 0.004989 |
|
|||
|
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | -0.007018 |
|
|||
|
| 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.005168 |
|
|||
|
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | 0.005590 |
|
|||
|
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | 0.005029 |
|
|||
|
| 2 1 3 2 | 14 39 1 2 | 115 197 | (-) 97388 | -0.005031 |
|
|||
|
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | 0.004833 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9802
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198579
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004759
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5921 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4826 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3301 % / 1.1873 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0563
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 182 | | 0.655897 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.723301 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.029441 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.027179 |
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.025686 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.027354 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9779
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198477
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024636
|
|||
|
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= 0.462752
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.259164 7.052215
|
|||
|
2 0.403732 10.986115
|
|||
|
3 0.462750 12.592065
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -460.029433162851035
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0522 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4829 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2467 % / 1.2705 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0569
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.891112 |
|
|||
|
| 1 3 | 2 2 | 182 | | -0.305045 |
|
|||
|
| 1 3 | 4 2 | 184 | | 0.262414 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031852 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.036743 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.026644 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9793
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198477
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024634
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9861 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5844 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3139 % / 1.1018 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3450
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.322534 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.653513 |
|
|||
|
| 1 3 | 3 2 | 183 | | -0.647487 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 10 12 2 3 | 33 98 | (-) 21664 | 0.005302 |
|
|||
|
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005399 |
|
|||
|
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.008323 |
|
|||
|
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.006833 |
|
|||
|
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.006315 |
|
|||
|
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.013697 |
|
|||
|
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.005850 |
|
|||
|
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.013490 |
|
|||
|
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | -0.004917 |
|
|||
|
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.005455 |
|
|||
|
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.007607 |
|
|||
|
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.007086 |
|
|||
|
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.004968 |
|
|||
|
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.007228 |
|
|||
|
| 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | 0.004843 |
|
|||
|
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | 0.010965 |
|
|||
|
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.010328 |
|
|||
|
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.006041 |
|
|||
|
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.005837 |
|
|||
|
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.008461 |
|
|||
|
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.005610 |
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.019041 |
|
|||
|
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.005705 |
|
|||
|
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.008641 |
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.018052 |
|
|||
|
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | 0.008183 |
|
|||
|
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.008740 |
|
|||
|
| 3 2 1 2 | 15 13 3 2 | 61 251 | (-) 55811 | 0.005031 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.018860 |
|
|||
|
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | 0.007237 |
|
|||
|
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.008325 |
|
|||
|
| 3 2 1 2 | 15 13 5 2 | 107 251 | (-) 55857 | -0.005031 |
|
|||
|
| 3 2 1 2 | 16 13 5 2 | 108 251 | (-) 55858 | -0.004793 |
|
|||
|
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.012732 |
|
|||
|
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.009376 |
|
|||
|
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.006770 |
|
|||
|
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.017779 |
|
|||
|
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | -0.009656 |
|
|||
|
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.013581 |
|
|||
|
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.005596 |
|
|||
|
| 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | -0.005419 |
|
|||
|
| 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | -0.008000 |
|
|||
|
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.008177 |
|
|||
|
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | -0.004917 |
|
|||
|
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.005455 |
|
|||
|
| 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | 0.005363 |
|
|||
|
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | -0.007777 |
|
|||
|
| 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | -0.006170 |
|
|||
|
| 3 2 1 2 | 22 23 1 2 | 22 261 | (-) 58002 | 0.004945 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.011983 |
|
|||
|
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.015246 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.008514 |
|
|||
|
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | 0.004984 |
|
|||
|
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.006983 |
|
|||
|
| 4 2 2 2 | 6 22 2 2 | 132 260 | (-) 57889 | 0.006480 |
|
|||
|
| 4 2 2 2 | 7 22 2 2 | 133 260 | (+) 57890 | 0.007124 |
|
|||
|
| 4 2 2 2 | 7 22 2 2 | 133 260 | (-) 57890 | -0.006738 |
|
|||
|
| 4 2 2 2 | 8 22 2 2 | 134 260 | (+) 57891 | -0.004957 |
|
|||
|
| 4 2 2 2 | 9 22 2 2 | 135 260 | (-) 57892 | 0.004779 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.019253 |
|
|||
|
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.006905 |
|
|||
|
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.007471 |
|
|||
|
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.015265 |
|
|||
|
| 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | -0.008062 |
|
|||
|
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.009747 |
|
|||
|
| 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | -0.006226 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.016455 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.022706 |
|
|||
|
| 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | -0.010176 |
|
|||
|
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.013455 |
|
|||
|
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | 0.017484 |
|
|||
|
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.006227 |
|
|||
|
| 1 2 3 2 | 40 12 2 2 | 220 250 | (-) 55747 | 0.009065 |
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.018945 |
|
|||
|
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | 0.008981 |
|
|||
|
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | -0.004833 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.016890 |
|
|||
|
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | -0.007006 |
|
|||
|
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | 0.008425 |
|
|||
|
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | 0.004833 |
|
|||
|
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.009580 |
|
|||
|
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | 0.010675 |
|
|||
|
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | -0.007474 |
|
|||
|
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.006833 |
|
|||
|
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.006315 |
|
|||
|
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.013697 |
|
|||
|
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.005850 |
|
|||
|
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.013490 |
|
|||
|
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.005897 |
|
|||
|
| 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | -0.004917 |
|
|||
|
| 1 2 3 2 | 19 22 2 2 | 199 260 | (-) 57956 | 0.006109 |
|
|||
|
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.007607 |
|
|||
|
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | -0.007086 |
|
|||
|
| 1 3 3 3 | 24 3 1 1 | 161 264 | (-) 58810 | 0.005042 |
|
|||
|
| 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | 0.006226 |
|
|||
|
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.006770 |
|
|||
|
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.005897 |
|
|||
|
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | 0.004833 |
|
|||
|
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.015808 |
|
|||
|
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.008931 |
|
|||
|
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.007652 |
|
|||
|
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.009754 |
|
|||
|
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.010044 |
|
|||
|
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005940 |
|
|||
|
| 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.006788 |
|
|||
|
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.008566 |
|
|||
|
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.009754 |
|
|||
|
| 2 1 3 2 | 23 12 2 1 | 147 127 | (-) 87130 | -0.005031 |
|
|||
|
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.008454 |
|
|||
|
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.005217 |
|
|||
|
| 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | 0.006558 |
|
|||
|
| 2 1 3 2 | 11 33 1 2 | 112 191 | (+) 96503 | 0.004989 |
|
|||
|
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | -0.007018 |
|
|||
|
| 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.005168 |
|
|||
|
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | 0.005589 |
|
|||
|
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | 0.005029 |
|
|||
|
| 2 1 3 2 | 14 39 1 2 | 115 197 | (-) 97388 | -0.005031 |
|
|||
|
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | 0.004833 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9802
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198579
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004759
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5921 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4826 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3300 % / 1.1873 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0563
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 182 | | 0.655885 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.723313 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.029441 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.027178 |
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.025687 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.027354 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9779
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198477
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024636
|
|||
|
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= 0.403732
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.259247 7.054472
|
|||
|
2 0.403783 10.987498
|
|||
|
|
|||
|
Converged root to diff. -0.000051 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -460.088399892405164
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0545 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4904 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2452 % / 1.2644 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0772
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.891208 |
|
|||
|
| 1 3 | 2 2 | 182 | | -0.304961 |
|
|||
|
| 1 3 | 4 2 | 184 | | 0.262366 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031700 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.036566 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.026571 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9794
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198485
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024573
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9875 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5923 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3117 % / 1.0961 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3687
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.322469 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.653600 |
|
|||
|
| 1 3 | 3 2 | 183 | | -0.647496 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 10 12 2 3 | 33 98 | (-) 21664 | 0.005290 |
|
|||
|
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005389 |
|
|||
|
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.008302 |
|
|||
|
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.006817 |
|
|||
|
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.006308 |
|
|||
|
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.013679 |
|
|||
|
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.005842 |
|
|||
|
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.013471 |
|
|||
|
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | -0.004905 |
|
|||
|
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.005443 |
|
|||
|
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.007605 |
|
|||
|
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.007083 |
|
|||
|
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.004955 |
|
|||
|
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.007207 |
|
|||
|
| 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | 0.004840 |
|
|||
|
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | 0.010953 |
|
|||
|
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.010312 |
|
|||
|
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.006040 |
|
|||
|
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.005835 |
|
|||
|
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.008438 |
|
|||
|
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.005597 |
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.018915 |
|
|||
|
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.005666 |
|
|||
|
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.008630 |
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.017955 |
|
|||
|
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | 0.008139 |
|
|||
|
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.008732 |
|
|||
|
| 3 2 1 2 | 15 13 3 2 | 61 251 | (-) 55811 | 0.005028 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.018782 |
|
|||
|
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | 0.007201 |
|
|||
|
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.008321 |
|
|||
|
| 3 2 1 2 | 15 13 5 2 | 107 251 | (-) 55857 | -0.005028 |
|
|||
|
| 3 2 1 2 | 16 13 5 2 | 108 251 | (-) 55858 | -0.004788 |
|
|||
|
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.012702 |
|
|||
|
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.009363 |
|
|||
|
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.006759 |
|
|||
|
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.017679 |
|
|||
|
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | -0.009615 |
|
|||
|
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.013509 |
|
|||
|
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.005574 |
|
|||
|
| 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | -0.005395 |
|
|||
|
| 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | -0.007982 |
|
|||
|
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.008162 |
|
|||
|
| 3 2 1 2 | 12 14 4 2 | 81 252 | (-) 56054 | -0.004752 |
|
|||
|
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | -0.004905 |
|
|||
|
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.005443 |
|
|||
|
| 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | 0.005333 |
|
|||
|
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | -0.007760 |
|
|||
|
| 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | -0.006161 |
|
|||
|
| 3 2 1 2 | 22 23 1 2 | 22 261 | (-) 58002 | 0.004936 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.011876 |
|
|||
|
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.015165 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.008468 |
|
|||
|
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | 0.004974 |
|
|||
|
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.006964 |
|
|||
|
| 4 2 2 2 | 6 22 2 2 | 132 260 | (-) 57889 | 0.006467 |
|
|||
|
| 4 2 2 2 | 7 22 2 2 | 133 260 | (+) 57890 | 0.007115 |
|
|||
|
| 4 2 2 2 | 7 22 2 2 | 133 260 | (-) 57890 | -0.006729 |
|
|||
|
| 4 2 2 2 | 8 22 2 2 | 134 260 | (+) 57891 | -0.004948 |
|
|||
|
| 4 2 2 2 | 9 22 2 2 | 135 260 | (-) 57892 | 0.004774 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.019114 |
|
|||
|
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.006858 |
|
|||
|
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.007459 |
|
|||
|
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.015238 |
|
|||
|
| 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | -0.008042 |
|
|||
|
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.009737 |
|
|||
|
| 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | -0.006216 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.016354 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.022598 |
|
|||
|
| 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | -0.010138 |
|
|||
|
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.013400 |
|
|||
|
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | 0.017437 |
|
|||
|
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.006221 |
|
|||
|
| 1 2 3 2 | 40 12 2 2 | 220 250 | (-) 55747 | 0.009060 |
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.018866 |
|
|||
|
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | 0.008972 |
|
|||
|
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | -0.004829 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.016833 |
|
|||
|
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | -0.006991 |
|
|||
|
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | 0.008420 |
|
|||
|
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | 0.004829 |
|
|||
|
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.009534 |
|
|||
|
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | 0.010639 |
|
|||
|
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | -0.007455 |
|
|||
|
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.006817 |
|
|||
|
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.006308 |
|
|||
|
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.013679 |
|
|||
|
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.005842 |
|
|||
|
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.013471 |
|
|||
|
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.005890 |
|
|||
|
| 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | -0.004908 |
|
|||
|
| 1 2 3 2 | 19 22 2 2 | 199 260 | (-) 57956 | 0.006098 |
|
|||
|
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.007605 |
|
|||
|
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | -0.007083 |
|
|||
|
| 1 3 3 3 | 24 3 1 1 | 161 264 | (-) 58810 | 0.005039 |
|
|||
|
| 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | 0.006216 |
|
|||
|
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.006759 |
|
|||
|
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.005890 |
|
|||
|
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | 0.004829 |
|
|||
|
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.015676 |
|
|||
|
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.008871 |
|
|||
|
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.007613 |
|
|||
|
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.009726 |
|
|||
|
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.010018 |
|
|||
|
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005924 |
|
|||
|
| 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.006767 |
|
|||
|
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.008545 |
|
|||
|
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.009726 |
|
|||
|
| 2 1 3 2 | 23 12 2 1 | 147 127 | (-) 87130 | -0.005028 |
|
|||
|
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.008431 |
|
|||
|
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.005177 |
|
|||
|
| 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | 0.006519 |
|
|||
|
| 2 1 3 2 | 11 33 1 2 | 112 191 | (+) 96503 | 0.004978 |
|
|||
|
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | -0.007006 |
|
|||
|
| 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.005164 |
|
|||
|
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | 0.005583 |
|
|||
|
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | 0.005023 |
|
|||
|
| 2 1 3 2 | 14 39 1 2 | 115 197 | (-) 97388 | -0.005028 |
|
|||
|
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | 0.004829 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9802
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198587
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004746
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.259247
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.259440 7.059725
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.259440
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.259440 7.059726
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -460.232742874971166
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0597 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5070 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2423 % / 1.2507 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1228
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.891395 |
|
|||
|
| 1 3 | 2 2 | 182 | | -0.304824 |
|
|||
|
| 1 3 | 4 2 | 184 | | 0.262295 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031381 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.036150 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.026391 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9794
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198501
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024438
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 95005
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.546735
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5056455283 13.7593147434
|
|||
|
2 0.5084961625 13.8368844478
|
|||
|
3 0.5453515283 14.8397699653
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.986537511904089
|
|||
|
@@ 4 2 -459.983686877631612
|
|||
|
@@ 4 3 -459.946831511887979
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7593 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9660 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0340 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3434
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.676939 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.676939 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063056 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.054765 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.054765 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063056 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9646
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194901
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044873
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8369 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1524 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8476 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4304
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.671657 |
|
|||
|
| 3 2 | 1 2 | 79 | | -0.671657 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.051792 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.051792 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.051792 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.051792 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9555
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195092
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044035
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8398 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2500 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7500 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4780
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 126 | | -0.667442 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.667442 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.010338 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010880 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.010338 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010880 |
|
|||
|
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.013509 |
|
|||
|
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.016636 |
|
|||
|
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.008868 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.035593 |
|
|||
|
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.013878 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.016748 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.035593 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016748 |
|
|||
|
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.011720 |
|
|||
|
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.019412 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.011720 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.019412 |
|
|||
|
| 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | -0.008781 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.035593 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.011720 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016748 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.019412 |
|
|||
|
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.013509 |
|
|||
|
| 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | 0.008781 |
|
|||
|
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.016636 |
|
|||
|
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.008868 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.035593 |
|
|||
|
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.011720 |
|
|||
|
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.013878 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.016748 |
|
|||
|
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.019412 |
|
|||
|
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.021956 |
|
|||
|
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.013965 |
|
|||
|
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | 0.013075 |
|
|||
|
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | -0.013278 |
|
|||
|
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.021956 |
|
|||
|
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.021956 |
|
|||
|
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.013965 |
|
|||
|
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.013965 |
|
|||
|
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | 0.013075 |
|
|||
|
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | -0.013075 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.021956 |
|
|||
|
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.013965 |
|
|||
|
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | 0.013075 |
|
|||
|
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | -0.013278 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | -0.013278 |
|
|||
|
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | 0.013278 |
|
|||
|
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.012229 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.021631 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.017133 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.019054 |
|
|||
|
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.010058 |
|
|||
|
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | -0.011165 |
|
|||
|
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.012229 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.020208 |
|
|||
|
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.012935 |
|
|||
|
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.009470 |
|
|||
|
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.014474 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.015036 |
|
|||
|
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.009339 |
|
|||
|
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | -0.009408 |
|
|||
|
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.017349 |
|
|||
|
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.011615 |
|
|||
|
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.022815 |
|
|||
|
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.012487 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.013374 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.039743 |
|
|||
|
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | -0.011047 |
|
|||
|
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.011444 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.017409 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.017349 |
|
|||
|
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.011651 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.009221 |
|
|||
|
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.022815 |
|
|||
|
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.012487 |
|
|||
|
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.012229 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.013374 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | 0.010205 |
|
|||
|
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.017585 |
|
|||
|
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.014600 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.013643 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.022815 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.012487 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.022992 |
|
|||
|
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | -0.011047 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.012874 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.017349 |
|
|||
|
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.017349 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.013374 |
|
|||
|
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | -0.010205 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.013374 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.021631 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.017133 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.019054 |
|
|||
|
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.010058 |
|
|||
|
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | 0.011165 |
|
|||
|
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.012229 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.011444 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.017409 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.017349 |
|
|||
|
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.011651 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.020208 |
|
|||
|
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.012935 |
|
|||
|
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.009470 |
|
|||
|
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.014474 |
|
|||
|
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.017349 |
|
|||
|
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.017349 |
|
|||
|
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.011615 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.022992 |
|
|||
|
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | 0.011047 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.009221 |
|
|||
|
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.017585 |
|
|||
|
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.014600 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.013643 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.022815 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.012487 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.012874 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.017349 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.039743 |
|
|||
|
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | 0.011047 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.015036 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.009339 |
|
|||
|
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | 0.009408 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9619
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195192
|
|||
|
|
|||
|
Printed all double excitations greater than 0.008718
|
|||
|
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= 0.545352
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.505646 13.759340
|
|||
|
2 0.508497 13.836903
|
|||
|
3 0.545352 14.839794
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -459.946830635720346
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7593 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9660 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0340 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3434
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.676939 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.676939 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063056 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.054765 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.054765 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063056 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9646
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194901
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044873
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8369 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1524 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8476 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4304
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.671658 |
|
|||
|
| 3 2 | 1 2 | 79 | | -0.671658 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.051792 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.051792 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.051792 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.051792 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9555
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195092
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044035
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8398 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2500 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7500 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4780
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 126 | | -0.667442 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.667442 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.010338 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010880 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.010338 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010880 |
|
|||
|
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.013509 |
|
|||
|
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.016636 |
|
|||
|
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.008868 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.035593 |
|
|||
|
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.013878 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.016748 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.035593 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016748 |
|
|||
|
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.011720 |
|
|||
|
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.019412 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.011720 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.019412 |
|
|||
|
| 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | -0.008781 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.035593 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.011720 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016748 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.019412 |
|
|||
|
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.013509 |
|
|||
|
| 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | 0.008781 |
|
|||
|
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.016636 |
|
|||
|
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.008868 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.035593 |
|
|||
|
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.011720 |
|
|||
|
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.013878 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.016748 |
|
|||
|
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.019412 |
|
|||
|
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.021956 |
|
|||
|
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.013965 |
|
|||
|
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | 0.013075 |
|
|||
|
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | -0.013278 |
|
|||
|
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.021956 |
|
|||
|
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.021956 |
|
|||
|
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.013965 |
|
|||
|
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.013965 |
|
|||
|
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | 0.013075 |
|
|||
|
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | -0.013075 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.021956 |
|
|||
|
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.013965 |
|
|||
|
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | 0.013075 |
|
|||
|
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | -0.013278 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | -0.013278 |
|
|||
|
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | 0.013278 |
|
|||
|
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.012229 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.021631 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.017133 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.019054 |
|
|||
|
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.010058 |
|
|||
|
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | -0.011165 |
|
|||
|
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.012229 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.020208 |
|
|||
|
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.012935 |
|
|||
|
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.009470 |
|
|||
|
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.014474 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.015036 |
|
|||
|
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.009339 |
|
|||
|
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | -0.009408 |
|
|||
|
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.017349 |
|
|||
|
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.011615 |
|
|||
|
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.022815 |
|
|||
|
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.012487 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.013374 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.039743 |
|
|||
|
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | -0.011047 |
|
|||
|
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.011444 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.017409 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.017349 |
|
|||
|
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.011651 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.009221 |
|
|||
|
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.022815 |
|
|||
|
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.012487 |
|
|||
|
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.012229 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.013374 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | 0.010205 |
|
|||
|
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.017585 |
|
|||
|
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.014600 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.013643 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.022815 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.012487 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.022992 |
|
|||
|
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | -0.011047 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.012874 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.017349 |
|
|||
|
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.017349 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.013374 |
|
|||
|
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | -0.010205 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.013374 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.021631 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.017133 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.019054 |
|
|||
|
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.010058 |
|
|||
|
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | 0.011165 |
|
|||
|
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.012229 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.011444 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.017409 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.017349 |
|
|||
|
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.011651 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.020208 |
|
|||
|
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.012935 |
|
|||
|
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.009470 |
|
|||
|
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.014474 |
|
|||
|
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.017349 |
|
|||
|
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.017349 |
|
|||
|
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.011615 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.022992 |
|
|||
|
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | 0.011047 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.009221 |
|
|||
|
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.017585 |
|
|||
|
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.014600 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.013643 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.022815 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.012487 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.012874 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.017349 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.039743 |
|
|||
|
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | 0.011047 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.015036 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.009339 |
|
|||
|
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | 0.009408 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9619
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195192
|
|||
|
|
|||
|
Printed all double excitations greater than 0.008718
|
|||
|
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= 0.508497
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.505692 13.760577
|
|||
|
2 0.508535 13.837950
|
|||
|
|
|||
|
Converged root to diff. -0.000038 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -459.983647726441177
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7606 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9809 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0191 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3502
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.676993 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.676993 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062943 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.054635 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.054635 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062943 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9646
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194916
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044807
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8379 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1665 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8335 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4372
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.671710 |
|
|||
|
| 3 2 | 1 2 | 79 | | -0.671710 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.051664 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.051664 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.051664 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.051664 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9555
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195107
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043970
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.505692
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.505694 13.760628
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -459.986489246142071
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7606 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9809 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0191 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3502
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.676993 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.676993 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062943 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.054635 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.054635 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062943 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9646
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194916
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044807
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 189863
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.525011
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4934809400 13.4282994599
|
|||
|
2 0.5095852556 13.8665201769
|
|||
|
3 0.5243060772 14.2670941113
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.998702100111529
|
|||
|
@@ 4 2 -459.982597784592883
|
|||
|
@@ 4 3 -459.967876962920798
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4283 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7155 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2555 % / 1.0290 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7665
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.674756 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.674756 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024723 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024723 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9549
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198711
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022667
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8665 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4775 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2749 % / 1.2476 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0425
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | -0.685324 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.685324 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030684 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030684 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9702
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198472
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024678
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2671 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8376 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2058 % / 0.9565 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2213
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 126 | | 0.667072 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.667072 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005524 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005457 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005524 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005457 |
|
|||
|
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.005510 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.009533 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.006252 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005666 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.017766 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008469 |
|
|||
|
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.006446 |
|
|||
|
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | -0.005905 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.005514 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.009169 |
|
|||
|
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.005629 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005666 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.017766 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.005514 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008469 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.009169 |
|
|||
|
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.006446 |
|
|||
|
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.005629 |
|
|||
|
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.005510 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.009533 |
|
|||
|
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | 0.005905 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.006252 |
|
|||
|
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005452 |
|
|||
|
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004908 |
|
|||
|
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | 0.012776 |
|
|||
|
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.007506 |
|
|||
|
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.007525 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | 0.004492 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | 0.012776 |
|
|||
|
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.005052 |
|
|||
|
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.007506 |
|
|||
|
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.007525 |
|
|||
|
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.004405 |
|
|||
|
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.006820 |
|
|||
|
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004908 |
|
|||
|
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.004405 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.006314 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.006820 |
|
|||
|
| 1 1 3 2 | 23 33 1 2 | 160 191 | (+) 42530 | -0.004900 |
|
|||
|
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005452 |
|
|||
|
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.004800 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.010749 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.010114 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.006301 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.005705 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.008396 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007849 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.009167 |
|
|||
|
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.004473 |
|
|||
|
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.005101 |
|
|||
|
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | 0.005505 |
|
|||
|
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006104 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.004859 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.009722 |
|
|||
|
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.006242 |
|
|||
|
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.004432 |
|
|||
|
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.006928 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.005114 |
|
|||
|
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.004570 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.007370 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.018863 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007751 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005966 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.004510 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004893 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.006519 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006836 |
|
|||
|
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.008854 |
|
|||
|
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.007390 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.006750 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006740 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.011811 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.006209 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.011621 |
|
|||
|
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004860 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006480 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.008812 |
|
|||
|
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.004800 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.006519 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.007370 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.010749 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.010114 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.006301 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.005705 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.008396 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007849 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.009167 |
|
|||
|
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.004473 |
|
|||
|
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.005101 |
|
|||
|
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | 0.005505 |
|
|||
|
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006104 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007751 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005966 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.004859 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.009722 |
|
|||
|
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.006242 |
|
|||
|
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.004432 |
|
|||
|
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.006928 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006836 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.011621 |
|
|||
|
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004860 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.004510 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004893 |
|
|||
|
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.008854 |
|
|||
|
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.007390 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.006750 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006740 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.011811 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.006209 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006480 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.008812 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.018863 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.005114 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.004570 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9471
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198834
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004312
|
|||
|
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= 0.524306
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.493481 13.428288
|
|||
|
2 0.509585 13.866507
|
|||
|
3 0.524306 14.267089
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -459.967877160512160
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4283 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7155 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2555 % / 1.0290 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7665
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.674756 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.674756 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024723 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024723 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9549
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198711
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022667
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8665 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4775 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2749 % / 1.2476 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0425
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | -0.685324 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.685324 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030684 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030684 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9702
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198472
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024678
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2671 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8376 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2058 % / 0.9565 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2213
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 126 | | 0.667073 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.667073 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005524 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005457 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005524 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005457 |
|
|||
|
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.005510 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.009533 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.006252 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005666 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.017766 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008469 |
|
|||
|
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.006446 |
|
|||
|
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | -0.005905 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.005514 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.009169 |
|
|||
|
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.005629 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005666 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.017766 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.005514 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008469 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.009169 |
|
|||
|
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.006446 |
|
|||
|
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.005629 |
|
|||
|
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.005510 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.009533 |
|
|||
|
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | 0.005905 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.006252 |
|
|||
|
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005452 |
|
|||
|
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004908 |
|
|||
|
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | 0.012776 |
|
|||
|
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.007506 |
|
|||
|
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.007525 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | 0.004492 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | 0.012776 |
|
|||
|
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.005052 |
|
|||
|
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.007506 |
|
|||
|
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.007525 |
|
|||
|
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.004405 |
|
|||
|
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.006820 |
|
|||
|
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004908 |
|
|||
|
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.004405 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.006314 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.006820 |
|
|||
|
| 1 1 3 2 | 23 33 1 2 | 160 191 | (+) 42530 | -0.004900 |
|
|||
|
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005452 |
|
|||
|
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.004800 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.010749 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.010114 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.006301 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.005705 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.008396 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007849 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.009167 |
|
|||
|
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.004473 |
|
|||
|
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.005101 |
|
|||
|
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | 0.005505 |
|
|||
|
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006104 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.004859 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.009722 |
|
|||
|
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.006242 |
|
|||
|
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.004432 |
|
|||
|
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.006928 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.005114 |
|
|||
|
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.004570 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.007370 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.018863 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007751 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005966 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.004510 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004893 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.006519 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006836 |
|
|||
|
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.008854 |
|
|||
|
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.007390 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.006750 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006740 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.011811 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.006209 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.011621 |
|
|||
|
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004860 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006480 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.008812 |
|
|||
|
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.004800 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.006519 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.007370 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.010749 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.010114 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.006301 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.005705 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.008396 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007849 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.009167 |
|
|||
|
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.004473 |
|
|||
|
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.005101 |
|
|||
|
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | 0.005505 |
|
|||
|
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006104 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007751 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005966 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.004859 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.009722 |
|
|||
|
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.006242 |
|
|||
|
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.004432 |
|
|||
|
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.006928 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006836 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.011621 |
|
|||
|
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004860 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.004510 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004893 |
|
|||
|
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.008854 |
|
|||
|
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.007390 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.006750 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006740 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.011811 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.006209 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006480 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.008812 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.018863 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.005114 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.004570 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9471
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198834
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004312
|
|||
|
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= 0.509585
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.493472 13.428054
|
|||
|
2 0.509602 13.866977
|
|||
|
|
|||
|
Converged root to diff. -0.000017 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -459.982581012862113
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4281 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7155 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2555 % / 1.0290 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7665
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.674756 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.674756 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024723 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024723 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9549
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198711
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022667
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8670 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4793 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2745 % / 1.2462 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0473
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | -0.685331 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.685331 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030660 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030660 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9702
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198473
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024663
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.493472
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.493510 13.429083
|
|||
|
|
|||
|
Converged root to diff. -0.000038 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -459.998673312700703
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4291 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7184 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2549 % / 1.0267 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7765
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.674768 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.674768 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024677 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024677 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9549
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198714
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022642
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.1095117127
|
|||
|
Total MP2 energy: -460.4653666230
|
|||
|
Total CC2 energy: -460.4666675984
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.4488586 | 12.21407 | 98513.085 | 96.86 |
|
|||
|
| ^1A1 | 2 | 0.5109783 | 13.90443 | 112146.764 | 97.37 |
|
|||
|
| ^1A1 | 3 | 0.5553635 | 15.11221 | 121888.206 | 97.25 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.3584916 | 9.75505 | 78679.812 | 99.34 |
|
|||
|
| ^3A1 | 2 | 0.4773367 | 12.98899 | 104763.294 | 99.30 |
|
|||
|
| ^3A1 | 3 | 0.4975308 | 13.53850 | 109195.384 | 99.15 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.2856328 | 7.77246 | 62689.148 | 96.51 |
|
|||
|
| ^1B1 | 2 | 0.4285706 | 11.66200 | 94060.374 | 96.55 |
|
|||
|
| ^1B1 | 3 | 0.4749740 | 12.92470 | 104244.744 | 96.69 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.2637914 | 7.17813 | 57895.523 | 99.06 |
|
|||
|
| ^3B1 | 2 | 0.4072344 | 11.08141 | 89377.625 | 99.04 |
|
|||
|
| ^3B1 | 3 | 0.4662998 | 12.68866 | 102340.971 | 98.96 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.2856328 | 7.77246 | 62689.148 | 96.51 |
|
|||
|
| ^1B2 | 2 | 0.4285706 | 11.66200 | 94060.374 | 96.55 |
|
|||
|
| ^1B2 | 3 | 0.4749740 | 12.92470 | 104244.744 | 96.69 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.2637914 | 7.17813 | 57895.523 | 99.06 |
|
|||
|
| ^3B2 | 2 | 0.4072344 | 11.08141 | 89377.625 | 99.04 |
|
|||
|
| ^3B2 | 3 | 0.4662998 | 12.68866 | 102340.971 | 98.96 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.5109782 | 13.90442 | 112146.754 | 96.87 |
|
|||
|
| ^1A2 | 2 | 0.5139482 | 13.98524 | 112798.599 | 97.02 |
|
|||
|
| ^1A2 | 3 | 0.5522633 | 15.02785 | 121207.778 | 97.21 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.4975302 | 13.53849 | 109195.260 | 99.15 |
|
|||
|
| ^3A2 | 2 | 0.5151891 | 14.01901 | 113070.926 | 99.02 |
|
|||
|
| ^3A2 | 3 | 0.5289398 | 14.39318 | 116088.872 | 99.27 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -460.0178089517
|
|||
|
2 ^1A1 -459.9556893412
|
|||
|
3 ^1A1 -459.9113040652
|
|||
|
1 ^3A1 -460.1081759943
|
|||
|
2 ^3A1 -459.9893309039
|
|||
|
3 ^3A1 -459.9691368163
|
|||
|
1 ^1B1 -460.1810348213
|
|||
|
2 ^1B1 -460.0380969968
|
|||
|
3 ^1B1 -459.9916935909
|
|||
|
1 ^3B1 -460.2028761815
|
|||
|
2 ^3B1 -460.0594331702
|
|||
|
3 ^3B1 -460.0003678189
|
|||
|
1 ^1B2 -460.1810348213
|
|||
|
2 ^1B2 -460.0380969968
|
|||
|
3 ^1B2 -459.9916935909
|
|||
|
1 ^3B2 -460.2028761815
|
|||
|
2 ^3B2 -460.0594331702
|
|||
|
3 ^3B2 -460.0003678189
|
|||
|
1 ^1A2 -459.9556893848
|
|||
|
2 ^1A2 -459.9527193612
|
|||
|
3 ^1A2 -459.9144043220
|
|||
|
1 ^3A2 -459.9691373820
|
|||
|
2 ^3A2 -459.9514785467
|
|||
|
3 ^3A2 -459.9377277734
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.1095117127
|
|||
|
Total RSTAR energy: -460.4666675984
|
|||
|
Total CCSD energy: -460.4806151466
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.4460437 | 12.13747 | 97895.285 | 95.62 |
|
|||
|
| ^1A1 | 2 | 0.5078639 | 13.81968 | 111463.250 | 96.47 |
|
|||
|
| ^1A1 | 3 | 0.5507142 | 14.98570 | 120867.800 | 96.17 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.3554403 | 9.67202 | 78010.134 | 99.13 |
|
|||
|
| ^3A1 | 2 | 0.4754369 | 12.93730 | 104346.337 | 99.14 |
|
|||
|
| ^3A1 | 3 | 0.4951041 | 13.47247 | 108662.793 | 98.96 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.2824506 | 7.68587 | 61990.734 | 95.04 |
|
|||
|
| ^1B1 | 2 | 0.4261831 | 11.59703 | 93536.382 | 95.59 |
|
|||
|
| ^1B1 | 3 | 0.4733125 | 12.87949 | 103880.092 | 95.91 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.2614807 | 7.11525 | 57388.374 | 98.78 |
|
|||
|
| ^3B1 | 2 | 0.4053768 | 11.03086 | 88969.917 | 98.87 |
|
|||
|
| ^3B1 | 3 | 0.4649631 | 12.65229 | 102047.612 | 98.81 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.2824506 | 7.68587 | 61990.734 | 95.04 |
|
|||
|
| ^1B2 | 2 | 0.4261831 | 11.59703 | 93536.382 | 95.59 |
|
|||
|
| ^1B2 | 3 | 0.4733125 | 12.87949 | 103880.092 | 95.91 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.2614807 | 7.11525 | 57388.374 | 98.78 |
|
|||
|
| ^3B2 | 2 | 0.4053768 | 11.03086 | 88969.917 | 98.87 |
|
|||
|
| ^3B2 | 3 | 0.4649631 | 12.65229 | 102047.612 | 98.81 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.5078642 | 13.81969 | 111463.310 | 95.87 |
|
|||
|
| ^1A2 | 2 | 0.5106757 | 13.89619 | 112080.368 | 96.06 |
|
|||
|
| ^1A2 | 3 | 0.5467345 | 14.87740 | 119994.352 | 95.99 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.4951041 | 13.47247 | 108662.798 | 98.96 |
|
|||
|
| ^3A2 | 2 | 0.5114196 | 13.91644 | 112243.626 | 98.77 |
|
|||
|
| ^3A2 | 3 | 0.5250114 | 14.28629 | 115226.672 | 99.03 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -460.0345714034
|
|||
|
2 ^1A1 -459.9727512060
|
|||
|
3 ^1A1 -459.9299009230
|
|||
|
1 ^3A1 -460.1251748176
|
|||
|
2 ^3A1 -460.0051782464
|
|||
|
3 ^3A1 -459.9855110289
|
|||
|
1 ^1B1 -460.1981645773
|
|||
|
2 ^1B1 -460.0544320271
|
|||
|
3 ^1B1 -460.0073026181
|
|||
|
1 ^3B1 -460.2191344736
|
|||
|
2 ^3B1 -460.0752383725
|
|||
|
3 ^3B1 -460.0156520085
|
|||
|
1 ^1B2 -460.1981645773
|
|||
|
2 ^1B2 -460.0544320271
|
|||
|
3 ^1B2 -460.0073026181
|
|||
|
1 ^3B2 -460.2191344736
|
|||
|
2 ^3B2 -460.0752383725
|
|||
|
3 ^3B2 -460.0156520085
|
|||
|
1 ^1A2 -459.9727509350
|
|||
|
2 ^1A2 -459.9699394122
|
|||
|
3 ^1A2 -459.9338806434
|
|||
|
1 ^3A2 -459.9855110069
|
|||
|
2 ^3A2 -459.9691955527
|
|||
|
3 ^3A2 -459.9556037951
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.1095117127
|
|||
|
Total RSTAR energy: -460.4806151466
|
|||
|
Total CC3 energy: -460.4921830402
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.4434979 | 12.06819 | 97336.532 | 94.65 |
|
|||
|
| ^1A1 | 2 | 0.5056960 | 13.76069 | 110987.431 | 95.73 |
|
|||
|
| ^1A1 | 3 | 0.5493506 | 14.94859 | 120568.528 | 95.44 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.3553316 | 9.66906 | 77986.261 | 98.96 |
|
|||
|
| ^3A1 | 2 | 0.4745301 | 12.91262 | 104147.325 | 98.96 |
|
|||
|
| ^3A1 | 3 | 0.4935070 | 13.42901 | 108312.264 | 98.72 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.2791822 | 7.59693 | 61273.410 | 93.94 |
|
|||
|
| ^1B1 | 2 | 0.4236659 | 11.52854 | 92983.925 | 94.59 |
|
|||
|
| ^1B1 | 3 | 0.4706456 | 12.80692 | 103294.759 | 94.93 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.2594402 | 7.05973 | 56940.534 | 98.51 |
|
|||
|
| ^3B1 | 2 | 0.4037831 | 10.98750 | 88620.157 | 98.59 |
|
|||
|
| ^3B1 | 3 | 0.4627499 | 12.59206 | 101561.858 | 98.48 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.2791822 | 7.59693 | 61273.410 | 93.94 |
|
|||
|
| ^1B2 | 2 | 0.4236659 | 11.52854 | 92983.925 | 94.59 |
|
|||
|
| ^1B2 | 3 | 0.4706456 | 12.80692 | 103294.759 | 94.93 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.2594402 | 7.05973 | 56940.534 | 98.51 |
|
|||
|
| ^3B2 | 2 | 0.4037831 | 10.98750 | 88620.157 | 98.59 |
|
|||
|
| ^3B2 | 3 | 0.4627499 | 12.59206 | 101561.858 | 98.48 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.5056938 | 13.76063 | 110986.958 | 94.98 |
|
|||
|
| ^1A2 | 2 | 0.5085353 | 13.83795 | 111610.599 | 95.17 |
|
|||
|
| ^1A2 | 3 | 0.5453524 | 14.83979 | 119691.017 | 95.25 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.4935097 | 13.42908 | 108312.865 | 98.72 |
|
|||
|
| ^3A2 | 2 | 0.5096020 | 13.86698 | 111844.716 | 98.48 |
|
|||
|
| ^3A2 | 3 | 0.5243059 | 14.26709 | 115071.839 | 98.84 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -460.0486851659
|
|||
|
2 ^1A1 -459.9864870896
|
|||
|
3 ^1A1 -459.9428323995
|
|||
|
1 ^3A1 -460.1368514865
|
|||
|
2 ^3A1 -460.0176529062
|
|||
|
3 ^3A1 -459.9986760480
|
|||
|
1 ^1B1 -460.2130008408
|
|||
|
2 ^1B1 -460.0685171021
|
|||
|
3 ^1B1 -460.0215374839
|
|||
|
1 ^3B1 -460.2327428750
|
|||
|
2 ^3B1 -460.0883998924
|
|||
|
3 ^3B1 -460.0294331629
|
|||
|
1 ^1B2 -460.2130008408
|
|||
|
2 ^1B2 -460.0685171021
|
|||
|
3 ^1B2 -460.0215374839
|
|||
|
1 ^3B2 -460.2327428750
|
|||
|
2 ^3B2 -460.0883998924
|
|||
|
3 ^3B2 -460.0294331629
|
|||
|
1 ^1A2 -459.9864892461
|
|||
|
2 ^1A2 -459.9836477264
|
|||
|
3 ^1A2 -459.9468306357
|
|||
|
1 ^3A2 -459.9986733127
|
|||
|
2 ^3A2 -459.9825810129
|
|||
|
3 ^3A2 -459.9678771605
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 44625.591 11623.456
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 22:28:20 2020
|
|||
|
Host name : nazare070.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 12 hours 23 minutes 49 seconds
|
|||
|
Total wall time used in DALTON: 3 hours 13 minutes 44 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 22:28:20 2020
|
|||
|
Host name : nazare070.cluster
|