9655 lines
444 KiB
Plaintext
9655 lines
444 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 19:15:05 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 2.600
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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 0.07283455 Isotope 1
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1 : 0.00000000 0.00000000 -2.52716545 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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|
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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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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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|
|||
|
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]
|
|||
|
Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g]
|
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|
----------------------------------------------------------------------
|
|||
|
total: 2 18.0000 139 109
|
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|
----------------------------------------------------------------------
|
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|
Cartesian basis used.
|
|||
|
(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 -2.5271654542
|
|||
|
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0728345458
|
|||
|
|
|||
|
|
|||
|
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 : 1.375861 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
|
|||
|
between atoms 2 and 1, "Cl " and "H ".
|
|||
|
|
|||
|
Min HX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: Cl H 1.375861
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 1.854362 0.000000 1.000000 0.000000
|
|||
|
IC 1.854362 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 272535.31 MHz ( 9.090799 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 6.538461538462 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 -1.28897818 -3.27625552 -10.92841208
|
|||
|
|
|||
|
|
|||
|
Time used in DERHAM is 0.12 seconds
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% )
|
|||
|
HERMIT - Megabytes written: 47.178
|
|||
|
|
|||
|
Time used in TWOINT is 1.91 seconds
|
|||
|
Total CPU time used in HERMIT: 2.24 seconds
|
|||
|
Total wall time used in HERMIT: 0.57 seconds
|
|||
|
|
|||
|
|
|||
|
.----------------------------------.
|
|||
|
| End of Integral Section (HERMIT) |
|
|||
|
`----------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.--------------------------------------------.
|
|||
|
| Starting in Wave Function Section (SIRIUS) |
|
|||
|
`--------------------------------------------'
|
|||
|
|
|||
|
NCCEXCI for singlet: 3 3 3 3
|
|||
|
NCCEXCI for triplet: 3 3 3 3
|
|||
|
|
|||
|
*** Output from Huckel module :
|
|||
|
|
|||
|
Using EWMO model: T
|
|||
|
Using EHT model: F
|
|||
|
Number of Huckel orbitals each symmetry: 9 3 3 1
|
|||
|
|
|||
|
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
|||
|
which normally is better than Extended Huckel Theory.
|
|||
|
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 1
|
|||
|
-104.884312 -10.686432 -8.072675 -2.466972 -0.691581
|
|||
|
-0.291352 -0.222224 -0.140852 -0.019748
|
|||
|
|
|||
|
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 19:15:05 2020
|
|||
|
Host name : nazare070.cluster
|
|||
|
|
|||
|
Title lines from ".mol" input file:
|
|||
|
CO/Scan
|
|||
|
Dalton Run w/o symmetry
|
|||
|
|
|||
|
Print level on unit LUPRI = 2 is 0
|
|||
|
Print level on unit LUW4 = 2 is 5
|
|||
|
|
|||
|
@ (Integral direct) CC calculation.
|
|||
|
|
|||
|
@ This is a combination run starting with
|
|||
|
@ a restricted, closed shell Hartree-Fock calculation
|
|||
|
|
|||
|
|
|||
|
Initial molecular orbitals are obtained according to
|
|||
|
".MOSTART EWMO " input option
|
|||
|
|
|||
|
Wave function specification
|
|||
|
============================
|
|||
|
|
|||
|
For the specification of the Coupled Cluster: see later.
|
|||
|
|
|||
|
@ Wave function type --- CC ---
|
|||
|
@ Number of closed shell electrons 18
|
|||
|
@ Number of electrons in active shells 0
|
|||
|
@ Total charge of the molecule 0
|
|||
|
|
|||
|
@ Spin multiplicity and 2 M_S 1 0
|
|||
|
@ Total number of symmetries 4 (point group: C2v)
|
|||
|
@ Reference state symmetry 1 (irrep name : A1 )
|
|||
|
|
|||
|
Orbital specifications
|
|||
|
======================
|
|||
|
@ Abelian symmetry species All | 1 2 3 4
|
|||
|
@ | A1 B1 B2 A2
|
|||
|
--- | --- --- --- ---
|
|||
|
@ Total number of orbitals 109 | 48 25 25 11
|
|||
|
@ Number of basis functions 109 | 48 25 25 11
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 9 | 5 2 2 0
|
|||
|
|
|||
|
Maximum number of Fock iterations 0
|
|||
|
Maximum number of DIIS iterations 60
|
|||
|
Maximum number of QC-SCF iterations 60
|
|||
|
Threshold for SCF convergence 1.00D-06
|
|||
|
|
|||
|
|
|||
|
Changes of defaults for CC:
|
|||
|
---------------------------
|
|||
|
|
|||
|
|
|||
|
-Iterative triple excitations included
|
|||
|
-Excitation energies calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***********************************************
|
|||
|
***** DIIS acceleration of SCF iterations *****
|
|||
|
***********************************************
|
|||
|
|
|||
|
C1-DIIS algorithm; max error vectors = 8
|
|||
|
|
|||
|
Automatic occupation of symmetries with 18 electrons.
|
|||
|
|
|||
|
Iter Total energy Error norm Delta(E) SCF occupation
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
|
|||
|
Calculating AOSUPINT
|
|||
|
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
|||
|
Threshold for discarding integrals : 1.00D-12 )
|
|||
|
CPU time used in FORMSUP is 0.81 seconds
|
|||
|
WALL time used in FORMSUP is 0.23 seconds
|
|||
|
@ 1 -460.024854168 1.48D+00 -4.60D+02 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.003930
|
|||
|
@ MULPOP H 0.12; Cl -0.12;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -460.098775526 2.79D-01 -7.39D-02 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.999386
|
|||
|
@ MULPOP H 0.17; Cl -0.17;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -460.104142812 8.24D-02 -5.37D-03 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000618
|
|||
|
@ MULPOP H 0.17; Cl -0.17;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -460.104771250 2.36D-02 -6.28D-04 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000263
|
|||
|
@ MULPOP H 0.19; Cl -0.19;
|
|||
|
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -460.104875002 6.08D-03 -1.04D-04 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000305
|
|||
|
@ MULPOP H 0.20; Cl -0.20;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -460.104882253 1.38D-03 -7.25D-06 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000308
|
|||
|
@ MULPOP H 0.20; Cl -0.20;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -460.104882541 3.39D-04 -2.88D-07 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000311
|
|||
|
@ MULPOP H 0.20; Cl -0.20;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -460.104882560 8.46D-05 -1.92D-08 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000310
|
|||
|
@ MULPOP H 0.20; Cl -0.20;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -460.104882561 9.43D-06 -9.96D-10 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000311
|
|||
|
@ MULPOP H 0.20; Cl -0.20;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 10 -460.104882561 9.49D-07 -9.09D-12 5 2 2 0
|
|||
|
|
|||
|
@ *** DIIS converged in 10 iterations !
|
|||
|
@ Converged SCF energy, gradient: -460.104882561345 9.49D-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 -104.85308555 -10.57624361 -8.04316976 -1.09976491 -0.60359230
|
|||
|
0.08651234 0.24464840 0.25537622 0.38876512 0.51865701
|
|||
|
0.68528633 0.93959349 1.03397121 1.09417018 1.47682555
|
|||
|
1.49913844 1.50577356 1.52969356 2.14603102 2.24673970
|
|||
|
2.28113476 2.44140879 2.59547953 3.12165816 3.63077522
|
|||
|
|
|||
|
2 B1 -8.04170151 -0.47422832 0.30049651 0.43146951 0.77589589
|
|||
|
1.14056682 1.41349092 1.55934986 1.73753628 2.02307369
|
|||
|
2.31253319 2.90456496 3.90964223 3.99975466 4.29702511
|
|||
|
4.30521398 4.51213423 4.81030462 6.05648022 6.18575607
|
|||
|
7.72723720 8.62879624
|
|||
|
|
|||
|
3 B2 -8.04170151 -0.47422832 0.30049651 0.43146951 0.77589589
|
|||
|
1.14056682 1.41349092 1.55934986 1.73753628 2.02307369
|
|||
|
2.31253319 2.90456496 3.90964223 3.99975466 4.29702511
|
|||
|
4.30521398 4.51213423 4.81030462 6.05648022 6.18575607
|
|||
|
7.72723720 8.62879624
|
|||
|
|
|||
|
4 A2 0.51865701 1.47682555 1.50577356 2.28113476 3.94107660
|
|||
|
3.99435347 4.02564802 4.33127123 6.55607922 8.19789413
|
|||
|
8.71445569
|
|||
|
|
|||
|
E(LUMO) : 0.08651234 au (symmetry 1)
|
|||
|
- E(HOMO) : -0.47422832 au (symmetry 3)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.56074066 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 1.390 0.374
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -460.104882561345
|
|||
|
@ Nuclear repulsion: 6.538461538462
|
|||
|
@ Electronic energy: -466.643344099807
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000948727
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 19:15:06 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 -0.0000 -0.0018 0.3178 0.6557 -0.4703 0.1640
|
|||
|
2 H :s 0.0001 -0.0001 0.0005 -0.0124 -0.0230 -0.0576 -0.2641
|
|||
|
3 H :s 0.0001 0.0001 0.0018 -0.0978 -0.0876 0.3735 1.9286
|
|||
|
4 H :s 0.0000 0.0002 0.0005 -0.0829 -0.1263 -1.9821 -1.1109
|
|||
|
5 H :pz -0.0001 -0.0003 -0.0002 0.0019 0.0055 -0.0488 -0.0267
|
|||
|
6 H :pz 0.0003 0.0011 0.0005 0.0148 0.0059 0.2003 0.0859
|
|||
|
7 H :pz 0.0000 0.0000 0.0005 0.0103 0.0174 -0.1787 -0.1997
|
|||
|
10 H :dzz -0.0000 0.0000 -0.0001 0.0013 0.0012 -0.0020 -0.0116
|
|||
|
11 H :dxx -0.0000 0.0000 -0.0001 0.0015 -0.0010 -0.0374 -0.1275
|
|||
|
12 H :dyy -0.0000 0.0000 -0.0001 0.0015 -0.0010 -0.0374 -0.1275
|
|||
|
13 H :dzz 0.0001 0.0001 0.0002 0.0038 0.0021 -0.0471 -0.1657
|
|||
|
14 H :fxxz -0.0000 -0.0001 -0.0000 -0.0005 0.0007 -0.0212 -0.0096
|
|||
|
15 H :fyyz -0.0000 -0.0001 -0.0000 -0.0005 0.0007 -0.0212 -0.0096
|
|||
|
16 H :fzzz -0.0000 -0.0001 -0.0000 -0.0001 0.0011 -0.0206 -0.0162
|
|||
|
17 Cl :s 1.0002 -0.0001 -0.0000 0.0000 -0.0002 0.0002 -0.0015
|
|||
|
18 Cl :s 0.0024 -1.0037 0.0015 -0.0032 -0.0085 0.0108 -0.0287
|
|||
|
19 Cl :s 0.0062 -0.0114 -0.0082 0.9382 -0.2731 0.2681 -0.1490
|
|||
|
20 Cl :s 0.0012 0.0096 -0.0007 0.0214 0.0313 -0.1337 0.4584
|
|||
|
21 Cl :s -0.0036 -0.0173 0.0005 -0.0397 -0.0181 -0.5696 -0.2514
|
|||
|
22 Cl :s -0.0015 0.0009 0.0019 -0.0327 -0.1792 2.5140 -1.0111
|
|||
|
23 Cl :pz -0.0027 -0.0051 0.9887 0.0061 0.0159 0.1368 -0.2873
|
|||
|
24 Cl :pz -0.0090 -0.0279 -0.0361 -0.0590 -0.7276 0.0760 -0.8579
|
|||
|
25 Cl :pz 0.0052 0.0180 0.0229 0.0015 -0.0075 -0.6285 1.5873
|
|||
|
26 Cl :pz 0.0054 0.0168 0.0246 -0.0028 -0.0056 0.9560 -3.1603
|
|||
|
27 Cl :pz 0.0020 0.0064 0.0076 0.0126 0.0546 -1.1161 1.3291
|
|||
|
28 Cl :dxx -0.0006 0.0030 0.0012 -0.0022 -0.0106 0.0084 -0.0167
|
|||
|
29 Cl :dyy -0.0006 0.0030 0.0012 -0.0022 -0.0106 0.0084 -0.0167
|
|||
|
30 Cl :dzz -0.0006 0.0004 -0.0009 0.0061 0.0234 -0.0227 0.0813
|
|||
|
31 Cl :dxx -0.0000 -0.0030 -0.0005 0.0049 0.0157 -0.0343 0.0899
|
|||
|
32 Cl :dyy -0.0000 -0.0030 -0.0005 0.0049 0.0157 -0.0343 0.0899
|
|||
|
33 Cl :dzz 0.0001 0.0042 0.0051 -0.0003 -0.0112 0.0032 -0.0106
|
|||
|
34 Cl :dxx -0.0001 0.0013 0.0002 0.0049 0.0081 -0.2235 0.1500
|
|||
|
35 Cl :dyy -0.0001 0.0013 0.0002 0.0049 0.0081 -0.2235 0.1500
|
|||
|
36 Cl :dzz -0.0001 0.0010 -0.0001 0.0078 0.0380 -0.1471 0.3122
|
|||
|
37 Cl :fxxz -0.0002 -0.0010 -0.0015 0.0006 0.0020 -0.0036 0.0174
|
|||
|
38 Cl :fyyz -0.0002 -0.0010 -0.0015 0.0006 0.0020 -0.0036 0.0174
|
|||
|
40 Cl :fxxz -0.0001 -0.0005 -0.0009 0.0020 0.0051 -0.1317 0.4037
|
|||
|
41 Cl :fyyz -0.0001 -0.0005 -0.0009 0.0020 0.0051 -0.1317 0.4037
|
|||
|
42 Cl :fzzz -0.0001 -0.0003 -0.0009 -0.0005 -0.0019 -0.1507 0.3743
|
|||
|
45 Cl :g500 -0.0001 0.0007 -0.0003 0.0007 0.0017 -0.0050 0.0117
|
|||
|
47 Cl :g500 -0.0001 0.0007 -0.0003 0.0007 0.0017 -0.0050 0.0117
|
|||
|
48 Cl :g500 -0.0000 -0.0000 -0.0005 0.0014 0.0044 -0.0049 0.0234
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13 14
|
|||
|
1 H :s 0.0991 0.2615 0.0000 -0.4338 -0.3210 -0.9558 -2.0592
|
|||
|
2 H :s 0.0211 -0.0300 -0.0000 -0.2134 -0.0166 -0.1524 -1.3889
|
|||
|
3 H :s -0.3851 -0.3086 0.0000 2.3325 -2.3364 -5.0079 6.3635
|
|||
|
4 H :s 0.6698 -3.3158 -0.0000 -0.4570 0.4611 -2.3247 0.3037
|
|||
|
5 H :pz -0.0487 -0.1809 0.0000 -0.4958 -0.0101 -0.3349 0.3561
|
|||
|
6 H :pz 0.1756 0.6255 -0.0000 1.8040 0.0313 1.1383 -1.3850
|
|||
|
7 H :pz -0.2933 -0.8497 0.0000 -1.1020 -1.3881 -4.7218 1.3939
|
|||
|
8 H :dxx -0.0009 -0.0052 0.0005 -0.0069 -0.0050 -0.0151 -0.0183
|
|||
|
9 H :dyy -0.0009 -0.0052 -0.0005 -0.0069 -0.0050 -0.0151 -0.0183
|
|||
|
10 H :dzz 0.0008 0.0052 -0.0000 -0.0124 0.0017 0.0157 -0.0381
|
|||
|
11 H :dxx 0.0037 -0.0116 -0.0041 -0.1128 -0.0060 -0.0075 -0.5077
|
|||
|
12 H :dyy 0.0037 -0.0116 0.0041 -0.1128 -0.0060 -0.0075 -0.5077
|
|||
|
13 H :dzz 0.0109 -0.0293 -0.0000 -0.1510 -0.1107 -0.4030 -0.5329
|
|||
|
14 H :fxxz -0.0183 -0.0725 0.0008 -0.1774 -0.0051 -0.1311 0.1334
|
|||
|
15 H :fyyz -0.0183 -0.0725 -0.0008 -0.1774 -0.0051 -0.1311 0.1334
|
|||
|
16 H :fzzz -0.0159 -0.0621 0.0000 -0.1928 -0.0100 -0.1444 0.1174
|
|||
|
17 Cl :s -0.0126 0.0066 0.0000 -0.0034 -0.0290 0.0126 -0.0035
|
|||
|
18 Cl :s -0.2137 0.1137 0.0000 -0.0613 -0.5522 0.2513 -0.0674
|
|||
|
19 Cl :s -0.3269 0.0656 -0.0000 -0.1973 -2.0661 1.0242 -0.1922
|
|||
|
20 Cl :s 4.2631 -2.8338 -0.0000 1.7110 10.7469 -6.4524 1.5496
|
|||
|
21 Cl :s -1.8571 -0.3584 0.0000 -1.0273 -11.1591 7.4584 -2.3338
|
|||
|
22 Cl :s -11.2919 12.5220 0.0000 -3.6158 -14.2616 13.9312 -2.6832
|
|||
|
23 Cl :pz 0.3171 0.7582 -0.0000 -0.3596 0.2817 0.0837 -0.9716
|
|||
|
24 Cl :pz 1.4185 3.1291 -0.0000 -1.2067 0.6037 -0.1838 -3.1282
|
|||
|
25 Cl :pz -1.7153 -3.5404 -0.0000 2.0435 -2.3303 -1.0411 5.7145
|
|||
|
26 Cl :pz 3.2483 5.9156 0.0000 -4.1760 4.2743 -0.3662 -10.4141
|
|||
|
27 Cl :pz -0.9516 -3.9432 0.0000 1.4078 -0.7588 -2.4375 2.2828
|
|||
|
28 Cl :dxx 0.1163 -0.0705 -0.0682 0.0881 0.2885 -0.1441 0.0720
|
|||
|
29 Cl :dyy 0.1163 -0.0705 0.0682 0.0881 0.2885 -0.1441 0.0720
|
|||
|
30 Cl :dzz 0.1301 -0.0775 0.0000 -0.0671 0.2590 -0.0797 -0.0144
|
|||
|
31 Cl :dxx 0.5681 -0.4010 -0.0527 0.2208 1.4339 -0.8862 0.1402
|
|||
|
32 Cl :dyy 0.5681 -0.4010 0.0527 0.2208 1.4339 -0.8862 0.1402
|
|||
|
33 Cl :dzz 0.5721 -0.3605 -0.0000 0.2588 1.4949 -0.9812 0.3203
|
|||
|
34 Cl :dxx 1.9150 -1.7803 -0.4866 0.9759 3.4488 -2.5934 0.3298
|
|||
|
35 Cl :dyy 1.9150 -1.7803 0.4866 0.9759 3.4488 -2.5934 0.3298
|
|||
|
36 Cl :dzz 2.0963 -1.2836 -0.0000 0.1018 4.4120 -0.0607 0.3820
|
|||
|
37 Cl :fxxz -0.0160 -0.0229 -0.0004 0.0181 -0.0321 -0.0211 0.0496
|
|||
|
38 Cl :fyyz -0.0160 -0.0229 0.0004 0.0181 -0.0321 -0.0211 0.0496
|
|||
|
39 Cl :fzzz -0.0093 -0.0074 -0.0000 0.0064 -0.0224 -0.0099 0.0311
|
|||
|
40 Cl :fxxz -0.4238 -0.7732 0.0058 0.4993 -0.6598 -0.2572 1.4312
|
|||
|
41 Cl :fyyz -0.4238 -0.7732 -0.0058 0.4993 -0.6598 -0.2572 1.4312
|
|||
|
42 Cl :fzzz -0.4454 -0.8414 0.0000 0.5257 -0.7920 -0.6085 1.4797
|
|||
|
43 Cl :g500 0.0330 -0.0170 0.0084 0.0127 0.0824 -0.0370 0.0252
|
|||
|
44 Cl :g500 0.0660 -0.0339 -0.0000 0.0254 0.1648 -0.0741 0.0503
|
|||
|
45 Cl :g500 0.0645 -0.0480 0.0070 0.0256 0.1438 -0.0824 0.0044
|
|||
|
46 Cl :g500 0.0330 -0.0170 -0.0084 0.0127 0.0824 -0.0370 0.0252
|
|||
|
47 Cl :g500 0.0645 -0.0480 -0.0070 0.0256 0.1438 -0.0824 0.0044
|
|||
|
48 Cl :g500 0.0315 -0.0283 0.0000 0.0131 0.0742 -0.0043 0.0003
|
|||
|
|
|||
|
Orbital 15
|
|||
|
28 Cl :dxx 0.4621
|
|||
|
29 Cl :dyy -0.4621
|
|||
|
31 Cl :dxx -0.8063
|
|||
|
32 Cl :dyy 0.8063
|
|||
|
34 Cl :dxx -0.5095
|
|||
|
35 Cl :dyy 0.5095
|
|||
|
40 Cl :fxxz 0.0168
|
|||
|
41 Cl :fyyz -0.0168
|
|||
|
43 Cl :g500 0.1497
|
|||
|
45 Cl :g500 0.1507
|
|||
|
46 Cl :g500 -0.1497
|
|||
|
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 -0.0054 -0.0000 -0.4352 -0.7021 -0.0993 0.6801
|
|||
|
2 H :px -0.0001 0.0058 -0.0012 1.5603 2.5825 0.3947 -2.5814
|
|||
|
3 H :px -0.0001 -0.0231 0.0117 -0.9106 -1.9564 -0.2580 0.3213
|
|||
|
4 H :dxz -0.0000 -0.0007 0.0001 -0.0024 0.0091 -0.0004 0.0170
|
|||
|
5 H :dxz -0.0000 -0.0036 -0.0025 0.0043 -0.0604 -0.0058 -0.1155
|
|||
|
6 H :fxxx -0.0000 -0.0013 -0.0008 -0.1621 -0.2615 -0.0356 0.2594
|
|||
|
7 H :fxyy -0.0000 -0.0013 -0.0008 -0.1621 -0.2615 -0.0356 0.2594
|
|||
|
8 H :fxzz 0.0000 -0.0018 0.0040 -0.1648 -0.2658 -0.0517 0.2717
|
|||
|
9 Cl :px -1.0003 0.0077 -1.2338 -0.0073 0.0107 3.3026 0.1995
|
|||
|
10 Cl :px 0.0024 -0.9473 -4.7402 0.0200 0.1122 10.6030 0.6963
|
|||
|
11 Cl :px 0.0017 -0.0261 5.3681 0.0423 0.1426 -15.9623 -0.7655
|
|||
|
12 Cl :px 0.0004 0.0237 -8.5191 -0.0472 -0.4337 26.3734 0.9647
|
|||
|
13 Cl :px -0.0002 -0.0334 3.2877 0.3072 0.5517 -4.8444 -0.3062
|
|||
|
14 Cl :dxz 0.0029 0.0049 0.0045 0.1324 -0.1093 -0.0334 0.7414
|
|||
|
15 Cl :dxz -0.0081 -0.0033 -0.0243 -0.0050 -0.0670 0.0686 -1.3121
|
|||
|
16 Cl :dxz 0.0001 0.0086 -0.0321 0.5187 -1.1956 -0.0771 -0.9870
|
|||
|
17 Cl :fxxx -0.0002 0.0008 0.0173 0.0025 0.0069 -0.0673 -0.0030
|
|||
|
18 Cl :fxyy -0.0002 0.0008 0.0173 0.0025 0.0069 -0.0673 -0.0030
|
|||
|
19 Cl :fxzz -0.0005 -0.0009 0.0147 -0.0100 -0.0123 -0.0677 0.0121
|
|||
|
20 Cl :fxxx -0.0002 -0.0031 1.1478 0.0055 0.0570 -3.6204 -0.0906
|
|||
|
21 Cl :fxyy -0.0002 -0.0031 1.1478 0.0055 0.0570 -3.6204 -0.0906
|
|||
|
22 Cl :fxzz -0.0000 -0.0076 1.1491 0.0193 0.1081 -3.6262 -0.3181
|
|||
|
23 Cl :g500 0.0008 0.0007 0.0036 0.0002 0.0159 -0.0092 0.2489
|
|||
|
24 Cl :g500 0.0008 0.0007 0.0036 0.0002 0.0159 -0.0092 0.2489
|
|||
|
25 Cl :g500 0.0008 0.0009 0.0044 0.0067 0.0101 -0.0125 0.2391
|
|||
|
|
|||
|
Orbital 8 9 10 11 12
|
|||
|
1 H :px 0.0000 -0.6567 -2.1552 -0.2522 0.0779
|
|||
|
2 H :px -0.0000 2.5318 8.2208 0.9709 -0.3525
|
|||
|
3 H :px 0.0000 -1.5446 -1.5190 -0.2871 -1.3717
|
|||
|
4 H :dxz -0.0000 0.0079 0.0211 0.0060 0.1604
|
|||
|
5 H :dxz 0.0000 -0.1470 -0.1169 -0.0296 -1.7337
|
|||
|
6 H :fxxx -0.0008 -0.2451 -0.8176 -0.0945 0.0260
|
|||
|
7 H :fxyy 0.0024 -0.2451 -0.8176 -0.0945 0.0260
|
|||
|
8 H :fxzz 0.0000 -0.2758 -0.7978 -0.0969 0.0178
|
|||
|
9 Cl :px -0.0000 0.1810 -0.2886 0.9872 0.0950
|
|||
|
10 Cl :px -0.0000 0.5363 -1.0760 4.6014 0.3198
|
|||
|
11 Cl :px 0.0000 -0.5648 1.7723 -11.3602 0.1679
|
|||
|
12 Cl :px 0.0000 0.4870 -3.5615 30.8052 -0.9061
|
|||
|
13 Cl :px 0.0000 0.1619 0.7128 -2.6715 0.1147
|
|||
|
14 Cl :dxz -0.0000 0.5023 0.2186 0.0419 -0.3360
|
|||
|
15 Cl :dxz 0.0000 -0.7805 -0.3034 -0.0717 0.5561
|
|||
|
16 Cl :dxz 0.0000 -1.2054 -0.1040 -0.0960 -1.0809
|
|||
|
17 Cl :fxxx 0.0216 0.0158 0.0062 -0.1849 0.0262
|
|||
|
18 Cl :fxyy -0.0649 0.0158 0.0062 -0.1849 0.0262
|
|||
|
19 Cl :fxzz -0.0000 -0.0504 0.0560 -0.1770 -0.0762
|
|||
|
20 Cl :fxxx -0.2167 -0.2162 0.5920 -4.1953 0.0527
|
|||
|
21 Cl :fxyy 0.6501 -0.2162 0.5920 -4.1953 0.0527
|
|||
|
22 Cl :fxzz -0.0000 0.6393 0.0643 -4.1859 0.9753
|
|||
|
23 Cl :g500 0.0008 0.1624 0.0568 0.0136 -0.0851
|
|||
|
24 Cl :g500 -0.0024 0.1624 0.0568 0.0136 -0.0851
|
|||
|
25 Cl :g500 -0.0000 0.1476 0.0475 0.0106 -0.0807
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 H :py 0.0000 -0.0054 -0.0000 -0.4352 -0.7021 -0.0993 0.6801
|
|||
|
2 H :py -0.0001 0.0058 -0.0012 1.5603 2.5825 0.3947 -2.5814
|
|||
|
3 H :py -0.0001 -0.0231 0.0117 -0.9106 -1.9564 -0.2580 0.3213
|
|||
|
4 H :dyz -0.0000 -0.0007 0.0001 -0.0024 0.0091 -0.0004 0.0170
|
|||
|
5 H :dyz -0.0000 -0.0036 -0.0025 0.0043 -0.0604 -0.0058 -0.1155
|
|||
|
6 H :fxxy -0.0000 -0.0013 -0.0008 -0.1621 -0.2615 -0.0356 0.2594
|
|||
|
7 H :fyyy -0.0000 -0.0013 -0.0008 -0.1621 -0.2615 -0.0356 0.2594
|
|||
|
8 H :fyzz 0.0000 -0.0018 0.0040 -0.1648 -0.2658 -0.0517 0.2717
|
|||
|
9 Cl :py -1.0003 0.0077 -1.2338 -0.0073 0.0107 3.3026 0.1995
|
|||
|
10 Cl :py 0.0024 -0.9473 -4.7402 0.0200 0.1122 10.6030 0.6963
|
|||
|
11 Cl :py 0.0017 -0.0261 5.3681 0.0423 0.1426 -15.9623 -0.7655
|
|||
|
12 Cl :py 0.0004 0.0237 -8.5191 -0.0472 -0.4337 26.3734 0.9647
|
|||
|
13 Cl :py -0.0002 -0.0334 3.2877 0.3072 0.5517 -4.8444 -0.3062
|
|||
|
14 Cl :dyz 0.0029 0.0049 0.0045 0.1324 -0.1093 -0.0334 0.7414
|
|||
|
15 Cl :dyz -0.0081 -0.0033 -0.0243 -0.0050 -0.0670 0.0686 -1.3121
|
|||
|
16 Cl :dyz 0.0001 0.0086 -0.0321 0.5187 -1.1956 -0.0771 -0.9870
|
|||
|
17 Cl :fxxy -0.0002 0.0008 0.0173 0.0025 0.0069 -0.0673 -0.0030
|
|||
|
18 Cl :fyyy -0.0002 0.0008 0.0173 0.0025 0.0069 -0.0673 -0.0030
|
|||
|
19 Cl :fyzz -0.0005 -0.0009 0.0147 -0.0100 -0.0123 -0.0677 0.0121
|
|||
|
20 Cl :fxxy -0.0002 -0.0031 1.1478 0.0055 0.0570 -3.6204 -0.0906
|
|||
|
21 Cl :fyyy -0.0002 -0.0031 1.1478 0.0055 0.0570 -3.6204 -0.0906
|
|||
|
22 Cl :fyzz -0.0000 -0.0076 1.1491 0.0193 0.1081 -3.6262 -0.3181
|
|||
|
23 Cl :g500 0.0008 0.0007 0.0036 0.0002 0.0159 -0.0092 0.2489
|
|||
|
24 Cl :g500 0.0008 0.0007 0.0036 0.0002 0.0159 -0.0092 0.2489
|
|||
|
25 Cl :g500 0.0008 0.0009 0.0044 0.0067 0.0101 -0.0125 0.2391
|
|||
|
|
|||
|
Orbital 8 9 10 11 12
|
|||
|
1 H :py 0.0000 -0.6567 -2.1552 -0.2522 0.0779
|
|||
|
2 H :py -0.0000 2.5318 8.2208 0.9709 -0.3525
|
|||
|
3 H :py 0.0000 -1.5446 -1.5190 -0.2871 -1.3717
|
|||
|
4 H :dyz -0.0000 0.0079 0.0211 0.0060 0.1604
|
|||
|
5 H :dyz 0.0000 -0.1470 -0.1169 -0.0296 -1.7337
|
|||
|
6 H :fxxy 0.0024 -0.2451 -0.8176 -0.0945 0.0260
|
|||
|
7 H :fyyy -0.0008 -0.2451 -0.8176 -0.0945 0.0260
|
|||
|
8 H :fyzz 0.0000 -0.2758 -0.7978 -0.0969 0.0178
|
|||
|
9 Cl :py -0.0000 0.1810 -0.2886 0.9872 0.0950
|
|||
|
10 Cl :py -0.0000 0.5363 -1.0760 4.6014 0.3198
|
|||
|
11 Cl :py 0.0000 -0.5648 1.7723 -11.3602 0.1679
|
|||
|
12 Cl :py 0.0000 0.4870 -3.5615 30.8052 -0.9061
|
|||
|
13 Cl :py 0.0000 0.1619 0.7128 -2.6715 0.1147
|
|||
|
14 Cl :dyz -0.0000 0.5023 0.2186 0.0419 -0.3360
|
|||
|
15 Cl :dyz 0.0000 -0.7805 -0.3034 -0.0717 0.5561
|
|||
|
16 Cl :dyz 0.0000 -1.2054 -0.1040 -0.0960 -1.0809
|
|||
|
17 Cl :fxxy -0.0649 0.0158 0.0062 -0.1849 0.0262
|
|||
|
18 Cl :fyyy 0.0216 0.0158 0.0062 -0.1849 0.0262
|
|||
|
19 Cl :fyzz -0.0000 -0.0504 0.0560 -0.1770 -0.0762
|
|||
|
20 Cl :fxxy 0.6501 -0.2162 0.5920 -4.1953 0.0527
|
|||
|
21 Cl :fyyy -0.2167 -0.2162 0.5920 -4.1953 0.0527
|
|||
|
22 Cl :fyzz -0.0000 0.6393 0.0643 -4.1859 0.9753
|
|||
|
23 Cl :g500 -0.0024 0.1624 0.0568 0.0136 -0.0851
|
|||
|
24 Cl :g500 0.0008 0.1624 0.0568 0.0136 -0.0851
|
|||
|
25 Cl :g500 -0.0000 0.1476 0.0475 0.0106 -0.0807
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 H :dxy -0.0010 -0.0032 0.0351 -0.1394 -0.0000 0.0333 0.0248
|
|||
|
2 H :dxy 0.0083 0.0103 -0.2339 1.1256 0.0000 -0.1995 -0.2156
|
|||
|
3 H :fxyz -0.0015 -0.0065 0.0139 -0.0066 0.0000 0.1268 0.0962
|
|||
|
4 Cl :dxy 0.1363 -0.9241 -0.0332 0.0150 0.0000 -0.3010 0.2390
|
|||
|
5 Cl :dxy 0.1054 1.6126 0.0743 -0.0326 -0.0000 -1.7756 1.7162
|
|||
|
6 Cl :dxy 0.9731 1.0190 0.1019 -0.2668 0.0000 -0.4084 0.4636
|
|||
|
7 Cl :fxyz 0.0007 0.0080 -0.0944 -0.0364 0.0000 -0.2403 -0.2876
|
|||
|
8 Cl :fxyz -0.0116 -0.0336 0.9613 0.5858 -0.0000 0.0814 0.0937
|
|||
|
9 Cl :g500 -0.0168 -0.2993 -0.0138 0.0040 -0.2887 0.2420 -0.3719
|
|||
|
10 Cl :g500 -0.0168 -0.2993 -0.0138 0.0040 0.2887 0.2420 -0.3719
|
|||
|
11 Cl :g500 -0.0139 -0.3013 -0.0150 0.0527 0.0000 0.7085 0.1549
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 H :dxy 0.0062 0.0983 -1.2413
|
|||
|
2 H :dxy -0.2391 0.1785 0.7167
|
|||
|
3 H :fxyz -0.0026 1.0470 0.1507
|
|||
|
4 Cl :dxy 0.0099 0.0818 -0.2553
|
|||
|
5 Cl :dxy 0.0019 -0.0529 0.8936
|
|||
|
6 Cl :dxy 0.0600 -0.0182 -0.1199
|
|||
|
7 Cl :fxyz 1.2181 0.0442 -0.0508
|
|||
|
8 Cl :fxyz -0.7589 0.2202 0.1782
|
|||
|
9 Cl :g500 -0.0404 0.0346 -0.0784
|
|||
|
10 Cl :g500 -0.0404 0.0346 -0.0784
|
|||
|
11 Cl :g500 0.2201 -0.3026 -0.1568
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 1.46 seconds
|
|||
|
Total wall time used in SIRIUS : 0.39 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 19:15:06 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 : -460.4610480581436605
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -460.4610087186110263
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -460.4623336588298343
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -460.4624420367350126
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -460.4623980429025778
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -460.4624002264409910
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -460.4624015045555439
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -460.4624011154384675
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -460.4624010722700973
|
|||
|
Iter. 9: Coupled cluster CC2 energy : -460.4624010898573943
|
|||
|
Iter. 10: Coupled cluster CC2 energy : -460.4624010928188227
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -460.462401092819
|
|||
|
Final 2-norm of the CC vector function: 1.11801820D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.1048825613
|
|||
|
|
|||
|
Total MP2 energy: -460.4610480581
|
|||
|
|
|||
|
Total CC2 energy: -460.4624010928
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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 0.4331620409 11.7869387191
|
|||
|
2 0.5089494716 13.8492196148
|
|||
|
3 0.5522022753 15.0261882738
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -460.029239051956779
|
|||
|
@@ 1 2 -459.953451621230897
|
|||
|
@@ 1 3 -459.910198817557387
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.7869 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8879 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1121 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5796
|
|||
|
|
|||
|
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 | | 0.919754 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.042757 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.044111 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.037182 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.037182 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9233
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196863
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035282
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8492 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2993 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7007 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0023
|
|||
|
|
|||
|
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 | | -0.684204 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.684204 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.047351 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.047351 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9699
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197281
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032868
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.0262 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3606 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6394 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1456
|
|||
|
|
|||
|
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 | | 0.256252 |
|
|||
|
| 1 1 | 2 5 | 174 | | 0.308963 |
|
|||
|
| 1 1 | 3 5 | 175 | | 0.456622 |
|
|||
|
| 2 2 | 1 2 | 239 | | 0.511445 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.511445 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.041504 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.041504 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.058108 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9485
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196327
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038154
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.3317893963 9.0284487399
|
|||
|
2 0.4752119878 12.9311759804
|
|||
|
3 0.4953158268 13.4782292673
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -460.130611696503308
|
|||
|
@@ 1 2 -459.987189105049993
|
|||
|
@@ 1 3 -459.967085266055051
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0284 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3734 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1763 % / 0.4503 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.5936
|
|||
|
|
|||
|
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 | | 0.864780 |
|
|||
|
| 1 1 | 2 5 | 174 | | -0.362450 |
|
|||
|
| 1 1 | 4 5 | 176 | | -0.280884 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.017104 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199372
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015831
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.9312 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2771 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2815 % / 0.4414 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.7188
|
|||
|
|
|||
|
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 | | 0.661988 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.661988 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.028554 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9366
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199276
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017005
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4782 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1231 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2341 % / 0.6428 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6318
|
|||
|
|
|||
|
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 | | 0.674159 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.674159 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.035140 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9541
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199121
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018729
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.2693918621 7.3305254626
|
|||
|
2 0.4278911902 11.6435115772
|
|||
|
3 0.4732758060 12.8784897946
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -460.193009230718701
|
|||
|
@@ 2 2 -460.034509902594721
|
|||
|
@@ 2 3 -459.989125286808815
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3305 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3706 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6294 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1530
|
|||
|
|
|||
|
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 | | 0.922170 |
|
|||
|
| 1 2 | 2 2 | 160 | | -0.242280 |
|
|||
|
| 1 2 | 4 2 | 162 | | -0.210314 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.064636 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.039595 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.049397 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.040145 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9814
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196337
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038102
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6435 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4007 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5993 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1752
|
|||
|
|
|||
|
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 | | 0.246480 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.800792 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.487450 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.039679 |
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.038422 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.045435 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.058788 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196368
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037944
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.8785 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6235 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3765 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3494
|
|||
|
|
|||
|
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 | | -0.488624 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.842871 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.065848 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.048271 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196595
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036750
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.2476101213 6.7378141457
|
|||
|
2 0.4078114460 11.0971139415
|
|||
|
3 0.4644888974 12.6393858488
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -460.214790971492391
|
|||
|
@@ 2 2 -460.054589646850559
|
|||
|
@@ 2 3 -459.997912195406002
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7378 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0306 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2275 % / 0.7419 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1072
|
|||
|
|
|||
|
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 | | 0.910346 |
|
|||
|
| 1 2 | 2 2 | 160 | | -0.297777 |
|
|||
|
| 1 2 | 4 2 | 162 | | -0.240084 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.027202 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.025161 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199028
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019692
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0971 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9906 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2877 % / 0.7217 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9029
|
|||
|
|
|||
|
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 | | 0.287550 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.763673 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.536741 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.020771 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.020349 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9771
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198988
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020094
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6394 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9295 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3020 % / 0.7686 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6130
|
|||
|
|
|||
|
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 | | -0.528622 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.824430 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.025423 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.023423 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198927
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020693
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.2693918621 7.3305254626
|
|||
|
2 0.4278911902 11.6435115772
|
|||
|
3 0.4732758060 12.8784897946
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -460.193009230718644
|
|||
|
@@ 3 2 -460.034509902594664
|
|||
|
@@ 3 3 -459.989125286808758
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3305 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3706 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6294 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1530
|
|||
|
|
|||
|
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 | | 0.922170 |
|
|||
|
| 1 3 | 2 2 | 182 | | -0.242280 |
|
|||
|
| 1 3 | 4 2 | 184 | | -0.210314 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.049397 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.064636 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.039595 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.040145 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9814
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196337
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038102
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6435 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4007 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5993 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1752
|
|||
|
|
|||
|
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 | | 0.246480 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.800792 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.487450 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.039679 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.058788 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.045435 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.038422 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196368
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037944
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.8785 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6235 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3765 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3494
|
|||
|
|
|||
|
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 | | -0.488624 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.842871 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.048271 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.065848 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196595
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036750
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.2476101213 6.7378141457
|
|||
|
2 0.4078114460 11.0971139415
|
|||
|
3 0.4644888974 12.6393858488
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -460.214790971492391
|
|||
|
@@ 3 2 -460.054589646850502
|
|||
|
@@ 3 3 -459.997912195405945
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7378 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0306 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2275 % / 0.7419 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1072
|
|||
|
|
|||
|
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 | | 0.910346 |
|
|||
|
| 1 3 | 2 2 | 182 | | -0.297777 |
|
|||
|
| 1 3 | 4 2 | 184 | | -0.240084 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.025161 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.027202 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199028
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019692
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0971 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9906 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2877 % / 0.7217 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9029
|
|||
|
|
|||
|
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 | | 0.287550 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.763673 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.536741 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.020771 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.020349 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9771
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198988
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020094
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6394 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9295 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3020 % / 0.7686 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6130
|
|||
|
|
|||
|
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 | | -0.528622 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.824430 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.023423 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.025423 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198927
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020693
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 95005
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.125
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 79
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.126
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5089494435 13.8492188514
|
|||
|
2 0.5117635770 13.9257953171
|
|||
|
3 0.5511898253 14.9986381085
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.953451649285057
|
|||
|
@@ 4 2 -459.950637515867015
|
|||
|
@@ 4 3 -459.911211267532849
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8492 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8039 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1961 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5035
|
|||
|
|
|||
|
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 | | 0.682457 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.682464 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050390 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.044064 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.044064 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050390 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9698
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196778
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035755
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9258 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9577 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0423 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6453
|
|||
|
|
|||
|
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 | | -0.676842 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.676845 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.041400 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.041400 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.041399 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.041399 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9608
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196934
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034884
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.9986 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1368 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8632 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8246
|
|||
|
|
|||
|
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 | | 0.673149 |
|
|||
|
| 3 2 | 2 2 | 80 | | -0.673162 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | 0.008280 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 94 70 | 15481 | -0.007085 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | -0.008281 |
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.010325 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.008807 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 70 94 | 20809 | 0.007085 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.010324 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.008807 |
|
|||
|
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.009275 |
|
|||
|
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.012537 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.027949 |
|
|||
|
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.010833 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.012193 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.027949 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.012193 |
|
|||
|
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.007452 |
|
|||
|
| 1 2 3 1 | 30 2 1 5 | 167 94 | 20906 | 0.006862 |
|
|||
|
| 1 2 3 1 | 33 2 1 5 | 170 94 | 20909 | 0.015136 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.007452 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.015135 |
|
|||
|
| 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | -0.007284 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.027948 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.007452 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.012192 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.015135 |
|
|||
|
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.009275 |
|
|||
|
| 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | 0.007284 |
|
|||
|
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.012536 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.027948 |
|
|||
|
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.007452 |
|
|||
|
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.010832 |
|
|||
|
| 3 1 1 2 | 2 31 5 2 | 94 189 | 42018 | -0.006862 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.012192 |
|
|||
|
| 3 1 1 2 | 2 34 5 2 | 94 192 | 42687 | 0.015135 |
|
|||
|
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.012235 |
|
|||
|
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.007222 |
|
|||
|
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.010776 |
|
|||
|
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.007224 |
|
|||
|
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.007224 |
|
|||
|
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.012234 |
|
|||
|
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.012234 |
|
|||
|
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.007222 |
|
|||
|
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.007222 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.012234 |
|
|||
|
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.007222 |
|
|||
|
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.010776 |
|
|||
|
| 1 1 3 2 | 33 27 1 2 | 170 185 | 41202 | 0.007224 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.010776 |
|
|||
|
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.010776 |
|
|||
|
| 1 1 3 2 | 26 34 1 2 | 163 192 | 42756 | -0.007224 |
|
|||
|
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.008634 |
|
|||
|
| 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | 0.007224 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.020917 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.009292 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.014072 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.016510 |
|
|||
|
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.009012 |
|
|||
|
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | -0.009077 |
|
|||
|
| 4 1 1 1 | 2 38 4 4 | 35 167 | 74166 | 0.008635 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.018635 |
|
|||
|
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.011818 |
|
|||
|
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.006893 |
|
|||
|
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.011383 |
|
|||
|
| 4 1 1 1 | 2 41 1 4 | 2 170 | 74574 | -0.007644 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.012651 |
|
|||
|
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.008756 |
|
|||
|
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | 0.008435 |
|
|||
|
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.011812 |
|
|||
|
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.009587 |
|
|||
|
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.014671 |
|
|||
|
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.007612 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.010863 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.028972 |
|
|||
|
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.009851 |
|
|||
|
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.006817 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.014396 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.011812 |
|
|||
|
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.007667 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008022 |
|
|||
|
| 3 1 2 1 | 12 5 2 5 | 90 177 | 75691 | -0.008107 |
|
|||
|
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.014671 |
|
|||
|
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.007612 |
|
|||
|
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.008634 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.010863 |
|
|||
|
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.012291 |
|
|||
|
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.009050 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.008859 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.014671 |
|
|||
|
| 2 1 3 1 | 10 37 2 4 | 134 166 | 74118 | 0.006866 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.007612 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.019816 |
|
|||
|
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.009851 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.012296 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.011812 |
|
|||
|
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.008250 |
|
|||
|
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.007134 |
|
|||
|
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.011812 |
|
|||
|
| 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | -0.007224 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.010864 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.010864 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.020916 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.009292 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.014072 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.016510 |
|
|||
|
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.009011 |
|
|||
|
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | 0.009076 |
|
|||
|
| 4 3 1 3 | 1 2 5 1 | 45 263 | 88288 | 0.008634 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.006817 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.014396 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.011812 |
|
|||
|
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.007666 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.018634 |
|
|||
|
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.011818 |
|
|||
|
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.006893 |
|
|||
|
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.011382 |
|
|||
|
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.008250 |
|
|||
|
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.007134 |
|
|||
|
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.011812 |
|
|||
|
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.011812 |
|
|||
|
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.009587 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.019816 |
|
|||
|
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.009851 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008022 |
|
|||
|
| 3 3 2 3 | 22 12 2 1 | 100 273 | 89813 | 0.008107 |
|
|||
|
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.012290 |
|
|||
|
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.009050 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.008859 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.014671 |
|
|||
|
| 2 3 3 3 | 20 1 2 1 | 144 262 | 88240 | -0.006866 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.007612 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.012296 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.011812 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.028972 |
|
|||
|
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.009851 |
|
|||
|
| 2 3 3 3 | 12 4 1 1 | 113 265 | 88650 | 0.007644 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.012651 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.008756 |
|
|||
|
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | -0.008435 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9627
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197116
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006768
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 189863
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.125
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 79
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.126
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4953151656 13.4782112771
|
|||
|
2 0.5130447817 13.9606586721
|
|||
|
3 0.5283353326 14.3767357272
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.967085927184314
|
|||
|
@@ 4 2 -459.949356311107692
|
|||
|
@@ 4 3 -459.934065760215503
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4782 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1231 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2341 % / 0.6428 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6317
|
|||
|
|
|||
|
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 | | 0.674156 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.674157 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.019110 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.019110 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9538
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199121
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018729
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9607 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9915 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2468 % / 0.7618 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9073
|
|||
|
|
|||
|
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 | | 0.685690 |
|
|||
|
| 3 2 | 1 2 | 79 | | -0.685688 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.024206 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024206 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9703
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198989
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020085
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3767 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2365 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1962 % / 0.5672 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4009
|
|||
|
|
|||
|
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 | | 0.666761 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.666767 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003961 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.003901 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003961 |
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005016 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.004256 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.003900 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005016 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.004256 |
|
|||
|
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004305 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.008338 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.004959 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005673 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.012963 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.005897 |
|
|||
|
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | -0.003617 |
|
|||
|
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | -0.004823 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.006867 |
|
|||
|
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | 0.003637 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005673 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.012962 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.005897 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.006867 |
|
|||
|
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | 0.003616 |
|
|||
|
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | -0.003637 |
|
|||
|
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004304 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.008338 |
|
|||
|
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | 0.004822 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.004959 |
|
|||
|
| 1 1 3 2 | 33 12 1 1 | 170 127 | (-) 28268 | -0.004739 |
|
|||
|
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004549 |
|
|||
|
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.006477 |
|
|||
|
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.003537 |
|
|||
|
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.003645 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.005912 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.006477 |
|
|||
|
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | 0.003566 |
|
|||
|
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.003537 |
|
|||
|
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.003644 |
|
|||
|
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.005308 |
|
|||
|
| 1 1 3 2 | 33 27 1 2 | 170 185 | (-) 41202 | -0.003572 |
|
|||
|
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004549 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.005856 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.005308 |
|
|||
|
| 1 1 3 2 | 23 34 1 2 | 160 192 | (+) 42753 | -0.004433 |
|
|||
|
| 1 1 3 2 | 26 34 1 2 | 163 192 | (-) 42756 | 0.003572 |
|
|||
|
| 1 1 3 2 | 27 34 1 2 | 164 192 | (+) 42757 | 0.003525 |
|
|||
|
| 1 1 3 2 | 33 34 2 2 | 213 192 | (-) 42806 | -0.004738 |
|
|||
|
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.004031 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.011126 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.009570 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.006457 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.004223 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.004538 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.006689 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007555 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.007701 |
|
|||
|
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | 0.003689 |
|
|||
|
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.004379 |
|
|||
|
| 4 1 1 1 | 9 38 3 4 | 31 167 | (+) 74162 | 0.003520 |
|
|||
|
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.004351 |
|
|||
|
| 4 1 1 1 | 2 38 4 4 | 35 167 | (-) 74166 | 0.004225 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | 0.005036 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.008512 |
|
|||
|
| 4 1 1 1 | 5 40 4 4 | 38 169 | (+) 74463 | -0.003503 |
|
|||
|
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | 0.005416 |
|
|||
|
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.005208 |
|
|||
|
| 4 1 1 1 | 2 41 1 4 | 2 170 | (-) 74574 | -0.003792 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.004737 |
|
|||
|
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.004138 |
|
|||
|
| 4 1 1 1 | 7 2 3 5 | 29 174 | (-) 75189 | 0.003605 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.005775 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.013742 |
|
|||
|
| 3 1 2 1 | 13 38 2 4 | 91 167 | (-) 74222 | 0.003801 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006438 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.004177 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003845 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004026 |
|
|||
|
| 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | -0.003921 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.005164 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.007251 |
|
|||
|
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.005846 |
|
|||
|
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.004357 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.004194 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006253 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.007193 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.003753 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.009538 |
|
|||
|
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004012 |
|
|||
|
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.003799 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.004140 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005927 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.005813 |
|
|||
|
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.003735 |
|
|||
|
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.004032 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.005161 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.005771 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.011127 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.009572 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.006457 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.004223 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.004537 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.006689 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007555 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.007701 |
|
|||
|
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | 0.003689 |
|
|||
|
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.004379 |
|
|||
|
| 4 3 1 3 | 8 2 4 1 | 41 263 | (+) 88284 | 0.003520 |
|
|||
|
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.004351 |
|
|||
|
| 4 3 1 3 | 1 2 5 1 | 45 263 | (-) 88288 | -0.004225 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006438 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.004177 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | 0.005035 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.008510 |
|
|||
|
| 4 3 1 3 | 4 4 5 1 | 48 265 | (+) 88585 | -0.003502 |
|
|||
|
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | 0.005414 |
|
|||
|
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.005207 |
|
|||
|
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.003734 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.007251 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.009539 |
|
|||
|
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004013 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003845 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004026 |
|
|||
|
| 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | -0.003922 |
|
|||
|
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.005845 |
|
|||
|
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.004357 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.004193 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006253 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.007193 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.003753 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005927 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.005813 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.013742 |
|
|||
|
| 2 3 3 3 | 23 2 2 1 | 147 263 | (-) 88390 | 0.003801 |
|
|||
|
| 2 3 3 3 | 12 4 1 1 | 113 265 | (-) 88650 | -0.003792 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.003798 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.004736 |
|
|||
|
| 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.004140 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.004138 |
|
|||
|
| 2 3 3 3 | 16 8 2 1 | 140 269 | (-) 89265 | 0.003605 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9454
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199235
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003495
|
|||
|
|
|||
|
|
|||
|
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 : -460.4624010928188227
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -460.4715109899398158
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -460.4764913713427745
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -460.4764703082400388
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -460.4764472078732069
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -460.4764606139214038
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -460.4764610638805493
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -460.4764606376804750
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -460.4764608087895112
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -460.4764607849676281
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -460.4764607680363042
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -460.4764607666780876
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -460.476460766678
|
|||
|
Final 2-norm of the CC vector function: 1.58134522D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.1048825613
|
|||
|
|
|||
|
Total RSTAR energy: -460.4624010928
|
|||
|
|
|||
|
Total CCSD energy: -460.4764607667
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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 0.4305223298 11.7151085282
|
|||
|
2 0.5058350682 13.7644723880
|
|||
|
3 0.5495358314 14.9536306447
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -460.045938436839094
|
|||
|
@@ 1 2 -459.970625698467245
|
|||
|
@@ 1 3 -459.926924935300804
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.7151 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5758 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4242 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6479
|
|||
|
|
|||
|
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 | | 0.907300 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.055509 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.053694 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.046140 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9117
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195526
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042067
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7645 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3856 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6144 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1640
|
|||
|
|
|||
|
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 | | -0.679306 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.679306 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.051884 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.051884 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9635
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196352
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038023
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.9536 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0809 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9191 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9514
|
|||
|
|
|||
|
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 | | -0.674716 |
|
|||
|
| 3 3 | 2 2 | 286 | | 0.674716 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.016296 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | 0.011963 |
|
|||
|
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | 0.011399 |
|
|||
|
| 2 1 2 1 | 2 6 2 4 | 240 135 | 28815 | -0.008174 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.023959 |
|
|||
|
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | -0.019995 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 240 174 | 28854 | 0.009869 |
|
|||
|
| 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | 0.012981 |
|
|||
|
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | 0.008087 |
|
|||
|
| 2 1 2 1 | 7 2 2 5 | 245 174 | 30064 | -0.008606 |
|
|||
|
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | 0.014296 |
|
|||
|
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | 0.019185 |
|
|||
|
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | 0.012818 |
|
|||
|
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.009385 |
|
|||
|
| 2 1 2 1 | 2 8 2 5 | 240 180 | 28860 | -0.011595 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.016296 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | -0.011963 |
|
|||
|
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | -0.011399 |
|
|||
|
| 3 1 3 1 | 2 6 2 4 | 286 135 | 40890 | 0.008174 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.023959 |
|
|||
|
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | 0.019995 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 286 174 | 40929 | -0.009869 |
|
|||
|
| 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.012981 |
|
|||
|
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | -0.008087 |
|
|||
|
| 3 1 3 1 | 7 2 2 5 | 291 174 | 42369 | 0.008606 |
|
|||
|
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | -0.014296 |
|
|||
|
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | -0.019185 |
|
|||
|
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | -0.012818 |
|
|||
|
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.009385 |
|
|||
|
| 3 1 3 1 | 2 8 2 5 | 286 180 | 40935 | 0.011595 |
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.012299 |
|
|||
|
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.034840 |
|
|||
|
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | 0.012149 |
|
|||
|
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | 0.010709 |
|
|||
|
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | 0.018159 |
|
|||
|
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | -0.021076 |
|
|||
|
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | 0.015062 |
|
|||
|
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | -0.019285 |
|
|||
|
| 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | 0.008651 |
|
|||
|
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | 0.008991 |
|
|||
|
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | 0.020498 |
|
|||
|
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | -0.020498 |
|
|||
|
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | -0.009836 |
|
|||
|
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | 0.009836 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.012299 |
|
|||
|
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | 0.034840 |
|
|||
|
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | -0.012149 |
|
|||
|
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | -0.010709 |
|
|||
|
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | -0.018159 |
|
|||
|
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | 0.021076 |
|
|||
|
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | -0.015062 |
|
|||
|
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | 0.019285 |
|
|||
|
| 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | -0.008651 |
|
|||
|
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | -0.008991 |
|
|||
|
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | -0.008883 |
|
|||
|
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | -0.031061 |
|
|||
|
| 2 2 1 1 | 3 2 5 4 | 95 71 | 51814 | 0.010696 |
|
|||
|
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | -0.012494 |
|
|||
|
| 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | -0.008662 |
|
|||
|
| 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | -0.008945 |
|
|||
|
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | -0.013228 |
|
|||
|
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | 0.015038 |
|
|||
|
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | 0.019079 |
|
|||
|
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | -0.013889 |
|
|||
|
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.013018 |
|
|||
|
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | -0.008267 |
|
|||
|
| 1 2 2 1 | 1 3 2 5 | 159 95 | 59934 | -0.009624 |
|
|||
|
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | -0.032262 |
|
|||
|
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | 0.015784 |
|
|||
|
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | 0.008454 |
|
|||
|
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | 0.018314 |
|
|||
|
| 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | 0.009801 |
|
|||
|
| 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | -0.013121 |
|
|||
|
| 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | -0.018081 |
|
|||
|
| 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.010342 |
|
|||
|
| 1 1 2 2 | 5 4 2 2 | 163 162 | 60643 | 0.010094 |
|
|||
|
| 1 1 2 2 | 9 5 2 2 | 167 163 | 61302 | -0.011821 |
|
|||
|
| 1 1 2 2 | 12 5 2 2 | 170 163 | 61806 | 0.020453 |
|
|||
|
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | 0.020530 |
|
|||
|
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | 0.008883 |
|
|||
|
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | 0.031061 |
|
|||
|
| 3 3 1 1 | 3 2 5 4 | 95 71 | 76790 | -0.010696 |
|
|||
|
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | 0.012494 |
|
|||
|
| 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | 0.008662 |
|
|||
|
| 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | 0.008945 |
|
|||
|
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | 0.032262 |
|
|||
|
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | -0.015784 |
|
|||
|
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | -0.008454 |
|
|||
|
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | -0.018314 |
|
|||
|
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | 0.013228 |
|
|||
|
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | -0.015038 |
|
|||
|
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | 0.019079 |
|
|||
|
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | 0.013889 |
|
|||
|
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.013018 |
|
|||
|
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | -0.008267 |
|
|||
|
| 1 3 3 1 | 1 3 2 5 | 181 95 | 88639 | 0.009624 |
|
|||
|
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | -0.020530 |
|
|||
|
| 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | -0.009801 |
|
|||
|
| 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | 0.013121 |
|
|||
|
| 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | -0.018081 |
|
|||
|
| 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.010342 |
|
|||
|
| 1 1 3 3 | 5 4 2 2 | 185 184 | 89458 | 0.010094 |
|
|||
|
| 1 1 3 3 | 9 5 2 2 | 189 185 | 90205 | -0.011821 |
|
|||
|
| 1 1 3 3 | 12 5 2 2 | 192 185 | 90775 | -0.020453 |
|
|||
|
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | 0.020810 |
|
|||
|
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | -0.011727 |
|
|||
|
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | -0.012212 |
|
|||
|
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | -0.020810 |
|
|||
|
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | 0.011727 |
|
|||
|
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | 0.012212 |
|
|||
|
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | -0.016111 |
|
|||
|
| 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | -0.008519 |
|
|||
|
| 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | 0.008519 |
|
|||
|
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | -0.011855 |
|
|||
|
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | 0.011855 |
|
|||
|
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | 0.016111 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9688
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196042
|
|||
|
|
|||
|
Printed all double excitations greater than 0.007919
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.3290167851 8.9530021517
|
|||
|
2 0.4732243827 12.8770904957
|
|||
|
3 0.4928482340 13.4110826523
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -460.147443981549259
|
|||
|
@@ 1 2 -460.003236383958324
|
|||
|
@@ 1 3 -459.983612532690017
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.9530 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1653 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1778 % / 0.6569 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8997
|
|||
|
|
|||
|
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 | | 0.861768 |
|
|||
|
| 1 1 | 2 5 | 174 | | -0.365224 |
|
|||
|
| 1 1 | 4 5 | 176 | | -0.283193 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.020240 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9781
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199164
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018272
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.8771 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1123 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2981 % / 0.5896 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5662
|
|||
|
|
|||
|
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 | | 0.653251 |
|
|||
|
| 2 2 | 2 2 | 240 | | -0.223073 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.653251 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.223073 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.029485 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199110
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018844
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4111 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9352 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2117 % / 0.8530 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6393
|
|||
|
|
|||
|
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 | | 0.669341 |
|
|||
|
| 2 2 | 2 2 | 240 | | -0.199294 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.669341 |
|
|||
|
| 3 3 | 2 2 | 286 | | 0.199294 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.036980 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9884
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198932
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020638
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.2656798456 7.2295163556
|
|||
|
2 0.4257648204 11.5856501107
|
|||
|
3 0.4718275045 12.8390795069
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -460.210780921072114
|
|||
|
@@ 2 2 -460.050695946289579
|
|||
|
@@ 2 3 -460.004633262136622
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2295 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6391 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3609 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2016
|
|||
|
|
|||
|
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 | | 0.907340 |
|
|||
|
| 1 2 | 2 2 | 160 | | -0.255925 |
|
|||
|
| 1 2 | 4 2 | 162 | | -0.215524 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | 0.049081 |
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.086089 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.052000 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.051793 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9749
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194565
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046307
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5857 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4385 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5615 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5741
|
|||
|
|
|||
|
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 | | 0.263703 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.776378 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.507105 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.045909 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.050521 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.060028 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9684
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195385
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042715
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.8391 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8564 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1436 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8097
|
|||
|
|
|||
|
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 | | -0.506090 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.825801 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.069695 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.047499 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9722
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195813
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040712
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.2450645459 6.6685455146
|
|||
|
2 0.4060883748 11.0502267907
|
|||
|
3 0.4633665229 12.6088444857
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -460.231396220782131
|
|||
|
@@ 2 2 -460.070372391849162
|
|||
|
@@ 2 3 -460.013094243739602
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6685 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7074 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1913 % / 1.1013 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7386
|
|||
|
|
|||
|
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 | | 0.903528 |
|
|||
|
| 1 2 | 2 2 | 160 | | -0.308276 |
|
|||
|
| 1 2 | 4 2 | 162 | | -0.244662 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.036270 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.024275 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.026884 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9869
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198703
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022739
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0502 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8277 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2490 % / 0.9233 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1816
|
|||
|
|
|||
|
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 | | 0.296338 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.746435 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.553909 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.024451 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198824
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021655
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6088 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7854 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2571 % / 0.9575 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0184
|
|||
|
|
|||
|
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 | | -0.543584 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.811412 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.027346 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.024000 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198782
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022042
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.2656798456 7.2295163556
|
|||
|
2 0.4257648204 11.5856501107
|
|||
|
3 0.4718275045 12.8390795069
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -460.210780921071830
|
|||
|
@@ 3 2 -460.050695946289352
|
|||
|
@@ 3 3 -460.004633262136338
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2295 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6391 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3609 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2016
|
|||
|
|
|||
|
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 | | 0.907340 |
|
|||
|
| 1 3 | 2 2 | 182 | | -0.255925 |
|
|||
|
| 1 3 | 4 2 | 184 | | -0.215524 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | 0.049081 |
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.051793 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.086089 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.052000 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9749
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194565
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046307
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5857 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4385 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5615 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5741
|
|||
|
|
|||
|
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 | | 0.263703 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.776378 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.507105 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.060028 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.050521 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.045909 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9684
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195385
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042715
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.8391 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8564 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1436 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8097
|
|||
|
|
|||
|
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 | | -0.506090 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.825801 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.047499 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.069695 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9722
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195813
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040712
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.2450645459 6.6685455146
|
|||
|
2 0.4060883748 11.0502267907
|
|||
|
3 0.4633665229 12.6088444857
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -460.231396220781960
|
|||
|
@@ 3 2 -460.070372391848935
|
|||
|
@@ 3 3 -460.013094243739317
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6685 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7074 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1913 % / 1.1013 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7386
|
|||
|
|
|||
|
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 | | 0.903528 |
|
|||
|
| 1 3 | 2 2 | 182 | | -0.308276 |
|
|||
|
| 1 3 | 4 2 | 184 | | -0.244662 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.026884 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.036270 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.024275 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9869
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198703
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022739
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0502 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8277 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2490 % / 0.9233 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1816
|
|||
|
|
|||
|
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 | | 0.296338 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.746435 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.553909 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.024451 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198824
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021655
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6088 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7854 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2571 % / 0.9575 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0184
|
|||
|
|
|||
|
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 | | -0.543584 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.811412 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.024000 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.027346 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198782
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022042
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.5058354904 13.7644838767
|
|||
|
2 0.5084629073 13.8359795280
|
|||
|
3 0.5458041583 14.8520866543
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.970625276264343
|
|||
|
@@ 4 2 -459.967997859342688
|
|||
|
@@ 4 3 -459.930656608398692
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7645 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7998 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2002 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7758
|
|||
|
|
|||
|
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 | | 0.677240 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.677240 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.056827 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.046623 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.046623 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.056827 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9634
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195755
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040989
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8360 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9837 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0163 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8886
|
|||
|
|
|||
|
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 | | -0.670511 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.670511 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.043595 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.043595 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.043595 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.043595 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9522
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195943
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040082
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8521 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9101 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0899 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8426
|
|||
|
|
|||
|
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 | | 0.665209 |
|
|||
|
| 3 2 | 2 2 | 80 | | -0.665207 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | 0.008185 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | -0.008185 |
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009908 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010508 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009908 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010508 |
|
|||
|
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.012659 |
|
|||
|
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.014948 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.033085 |
|
|||
|
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.013752 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.016037 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.033085 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.016037 |
|
|||
|
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.009486 |
|
|||
|
| 1 2 3 1 | 33 2 1 5 | 170 94 | 20909 | 0.018227 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.009486 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.018227 |
|
|||
|
| 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | -0.009562 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.033085 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.009486 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.016037 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.018227 |
|
|||
|
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.012659 |
|
|||
|
| 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | 0.009562 |
|
|||
|
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.014948 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.033085 |
|
|||
|
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.009486 |
|
|||
|
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.013752 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.016037 |
|
|||
|
| 3 1 1 2 | 2 34 5 2 | 94 192 | 42687 | 0.018227 |
|
|||
|
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.020020 |
|
|||
|
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.011078 |
|
|||
|
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | -0.011228 |
|
|||
|
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.011862 |
|
|||
|
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.020020 |
|
|||
|
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.020020 |
|
|||
|
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.011078 |
|
|||
|
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.011078 |
|
|||
|
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | -0.011228 |
|
|||
|
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | 0.011228 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.020020 |
|
|||
|
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.011078 |
|
|||
|
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | -0.011228 |
|
|||
|
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.011862 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.011862 |
|
|||
|
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.011862 |
|
|||
|
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.011585 |
|
|||
|
| 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | 0.008338 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.020396 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.008440 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.013720 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.017111 |
|
|||
|
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.009126 |
|
|||
|
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | -0.010792 |
|
|||
|
| 4 1 1 1 | 2 38 4 4 | 35 167 | 74166 | 0.011585 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.019773 |
|
|||
|
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.012763 |
|
|||
|
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.012548 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.012335 |
|
|||
|
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.008690 |
|
|||
|
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | 0.009144 |
|
|||
|
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.016500 |
|
|||
|
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.010543 |
|
|||
|
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.021142 |
|
|||
|
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.011838 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.012600 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.035164 |
|
|||
|
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.008642 |
|
|||
|
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.009112 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.016803 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.016500 |
|
|||
|
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.010721 |
|
|||
|
| 3 1 2 1 | 12 5 2 5 | 90 177 | 75691 | -0.008697 |
|
|||
|
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.021142 |
|
|||
|
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.011838 |
|
|||
|
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.011585 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.012600 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | -0.009055 |
|
|||
|
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.016489 |
|
|||
|
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.012337 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.011310 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.021142 |
|
|||
|
| 2 1 3 1 | 9 37 2 4 | 133 166 | 74117 | -0.008527 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.011838 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.019485 |
|
|||
|
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.008642 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.012125 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.016500 |
|
|||
|
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.016500 |
|
|||
|
| 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | -0.008338 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.012600 |
|
|||
|
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | 0.009055 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.012600 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.020396 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.008440 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.013720 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.017111 |
|
|||
|
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.009126 |
|
|||
|
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | 0.010792 |
|
|||
|
| 4 3 1 3 | 1 2 5 1 | 45 263 | 88288 | 0.011585 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.009112 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.016803 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.016500 |
|
|||
|
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.010721 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.019773 |
|
|||
|
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.012763 |
|
|||
|
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.012548 |
|
|||
|
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.016500 |
|
|||
|
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.016500 |
|
|||
|
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.010543 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.019486 |
|
|||
|
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.008642 |
|
|||
|
| 3 3 2 3 | 22 12 2 1 | 100 273 | 89813 | 0.008697 |
|
|||
|
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.016489 |
|
|||
|
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.012337 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.011310 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.021142 |
|
|||
|
| 2 3 3 3 | 19 1 2 1 | 143 262 | 88239 | 0.008527 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.011838 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.012125 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.016500 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.035164 |
|
|||
|
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.008642 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.012336 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.008690 |
|
|||
|
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | -0.009144 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9560
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195867
|
|||
|
|
|||
|
Printed all double excitations greater than 0.008089
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.4928482056 13.4110818805
|
|||
|
2 0.5092880761 13.8584335129
|
|||
|
3 0.5244873998 14.2720281479
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.983612561051814
|
|||
|
@@ 4 2 -459.967172690556140
|
|||
|
@@ 4 3 -459.951973366926268
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4111 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9352 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2117 % / 0.8531 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6392
|
|||
|
|
|||
|
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 | | 0.669339 |
|
|||
|
| 2 3 | 2 2 | 126 | | -0.199296 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.669339 |
|
|||
|
| 3 2 | 2 2 | 80 | | -0.199296 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.009418 |
|
|||
|
| 3 2 1 1 | 3 1 5 4 | 95 70 | (-) 15482 | 0.004362 |
|
|||
|
| 3 2 1 1 | 5 1 5 4 | 97 70 | (-) 15484 | -0.005814 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 93 71 | (-) 15703 | 0.004800 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 71 93 | (+) 20587 | -0.004683 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 71 93 | (-) 20587 | -0.004800 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 70 94 | (+) 20809 | 0.004683 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.009418 |
|
|||
|
| 3 2 1 1 | 1 3 4 5 | 70 95 | (-) 21032 | -0.004362 |
|
|||
|
| 3 2 1 1 | 1 5 4 5 | 70 97 | (-) 21478 | 0.005814 |
|
|||
|
| 1 2 3 1 | 22 1 1 4 | 159 70 | (-) 15546 | -0.004848 |
|
|||
|
| 1 2 3 1 | 23 1 1 4 | 160 70 | (-) 15547 | 0.007239 |
|
|||
|
| 1 2 3 1 | 26 1 1 4 | 163 70 | (-) 15550 | 0.011093 |
|
|||
|
| 1 2 3 1 | 27 1 1 4 | 164 70 | (-) 15551 | -0.005929 |
|
|||
|
| 1 2 3 1 | 31 1 1 4 | 168 70 | (-) 15555 | -0.006215 |
|
|||
|
| 1 2 3 1 | 32 1 1 4 | 169 70 | (-) 15556 | 0.004131 |
|
|||
|
| 1 2 3 1 | 33 1 2 4 | 213 70 | (+) 15600 | 0.006819 |
|
|||
|
| 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | -0.014108 |
|
|||
|
| 1 2 3 1 | 34 1 2 4 | 214 70 | (-) 15601 | 0.008372 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.005083 |
|
|||
|
| 1 2 3 1 | 33 1 2 5 | 213 93 | (-) 20729 | 0.004709 |
|
|||
|
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | -0.005179 |
|
|||
|
| 1 2 3 1 | 24 2 1 5 | 161 94 | (-) 20900 | -0.006616 |
|
|||
|
| 3 1 1 2 | 1 12 4 1 | 70 127 | (+) 28168 | 0.006819 |
|
|||
|
| 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | 0.014108 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.005083 |
|
|||
|
| 3 1 1 2 | 1 12 5 1 | 93 127 | (-) 28191 | -0.004709 |
|
|||
|
| 3 1 1 2 | 1 13 4 1 | 70 128 | (-) 28391 | -0.008372 |
|
|||
|
| 3 1 1 2 | 1 23 4 2 | 70 181 | (-) 40210 | 0.004848 |
|
|||
|
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | 0.005179 |
|
|||
|
| 3 1 1 2 | 1 24 4 2 | 70 182 | (-) 40433 | -0.007239 |
|
|||
|
| 3 1 1 2 | 2 25 5 2 | 94 183 | (-) 40680 | 0.006616 |
|
|||
|
| 3 1 1 2 | 1 27 4 2 | 70 185 | (-) 41102 | 0.011093 |
|
|||
|
| 3 1 1 2 | 1 28 4 2 | 70 186 | (-) 41325 | 0.005929 |
|
|||
|
| 3 1 1 2 | 1 32 4 2 | 70 190 | (-) 42217 | -0.006215 |
|
|||
|
| 3 1 1 2 | 1 33 4 2 | 70 191 | (-) 42440 | -0.004131 |
|
|||
|
| 1 1 3 2 | 24 12 1 1 | 161 127 | (-) 28259 | -0.005364 |
|
|||
|
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.006831 |
|
|||
|
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | -0.011277 |
|
|||
|
| 1 1 3 2 | 33 25 2 2 | 213 183 | (-) 40799 | 0.005364 |
|
|||
|
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.005823 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.006629 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.006831 |
|
|||
|
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.004182 |
|
|||
|
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.010372 |
|
|||
|
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | -0.011277 |
|
|||
|
| 1 1 3 2 | 25 27 1 2 | 162 185 | (+) 41194 | 0.005292 |
|
|||
|
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.005823 |
|
|||
|
| 4 1 1 1 | 11 36 1 4 | 11 165 | (+) 73848 | 0.009911 |
|
|||
|
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.013704 |
|
|||
|
| 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.009666 |
|
|||
|
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.011044 |
|
|||
|
| 4 1 1 1 | 3 36 2 4 | 14 165 | (+) 73851 | -0.007499 |
|
|||
|
| 4 1 1 1 | 3 36 2 4 | 14 165 | (-) 73851 | 0.010651 |
|
|||
|
| 4 1 1 1 | 5 36 2 4 | 16 165 | (-) 73853 | 0.005080 |
|
|||
|
| 4 1 1 1 | 6 36 2 4 | 17 165 | (+) 73854 | 0.004761 |
|
|||
|
| 4 1 1 1 | 6 36 2 4 | 17 165 | (-) 73854 | -0.005667 |
|
|||
|
| 4 1 1 1 | 7 36 2 4 | 18 165 | (-) 73855 | -0.004306 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.008782 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.006205 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.006127 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.005348 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.005181 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.020538 |
|
|||
|
| 3 1 2 1 | 1 36 2 4 | 79 165 | (-) 73916 | 0.004277 |
|
|||
|
| 3 1 2 1 | 2 36 2 4 | 80 165 | (-) 73917 | -0.010530 |
|
|||
|
| 3 1 2 1 | 4 36 2 4 | 82 165 | (-) 73919 | -0.005657 |
|
|||
|
| 2 1 3 1 | 14 35 1 4 | 115 164 | (+) 73805 | 0.004563 |
|
|||
|
| 2 1 3 1 | 14 35 1 4 | 115 164 | (-) 73805 | -0.010158 |
|
|||
|
| 2 1 3 1 | 16 35 1 4 | 117 164 | (+) 73807 | 0.005828 |
|
|||
|
| 2 1 3 1 | 16 35 1 4 | 117 164 | (-) 73807 | -0.004830 |
|
|||
|
| 2 1 3 1 | 17 35 1 4 | 118 164 | (-) 73808 | 0.007324 |
|
|||
|
| 2 1 3 1 | 18 35 1 4 | 119 164 | (+) 73809 | 0.004788 |
|
|||
|
| 2 1 3 1 | 18 35 1 4 | 119 164 | (-) 73809 | 0.009577 |
|
|||
|
| 2 1 3 1 | 20 35 1 4 | 121 164 | (+) 73811 | -0.004915 |
|
|||
|
| 2 1 3 1 | 20 35 1 4 | 121 164 | (-) 73811 | 0.004304 |
|
|||
|
| 2 1 3 1 | 23 35 1 4 | 124 164 | (-) 73814 | -0.005280 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.016443 |
|
|||
|
| 2 1 3 1 | 2 36 2 4 | 126 165 | (+) 73963 | 0.009291 |
|
|||
|
| 2 1 3 1 | 2 36 2 4 | 126 165 | (-) 73963 | -0.008932 |
|
|||
|
| 2 1 3 1 | 4 36 2 4 | 128 165 | (-) 73965 | 0.006559 |
|
|||
|
| 4 2 1 2 | 10 23 2 2 | 21 261 | (+) 87970 | 0.009911 |
|
|||
|
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | -0.013704 |
|
|||
|
| 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.009666 |
|
|||
|
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.011044 |
|
|||
|
| 4 2 1 2 | 2 23 3 2 | 24 261 | (+) 87973 | -0.007499 |
|
|||
|
| 4 2 1 2 | 2 23 3 2 | 24 261 | (-) 87973 | 0.010651 |
|
|||
|
| 4 2 1 2 | 4 23 3 2 | 26 261 | (-) 87975 | 0.005080 |
|
|||
|
| 4 2 1 2 | 5 23 3 2 | 27 261 | (+) 87976 | 0.004761 |
|
|||
|
| 4 2 1 2 | 5 23 3 2 | 27 261 | (-) 87976 | -0.005667 |
|
|||
|
| 4 2 1 2 | 6 23 3 2 | 28 261 | (-) 87977 | -0.004306 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.016443 |
|
|||
|
| 3 2 2 2 | 12 23 2 2 | 90 261 | (-) 88039 | -0.008932 |
|
|||
|
| 3 2 2 2 | 14 23 2 2 | 92 261 | (-) 88041 | 0.006559 |
|
|||
|
| 2 2 3 2 | 1 22 2 2 | 125 260 | (+) 87927 | 0.004563 |
|
|||
|
| 2 2 3 2 | 1 22 2 2 | 125 260 | (-) 87927 | -0.010158 |
|
|||
|
| 2 2 3 2 | 3 22 2 2 | 127 260 | (+) 87929 | 0.005828 |
|
|||
|
| 2 2 3 2 | 3 22 2 2 | 127 260 | (-) 87929 | -0.004830 |
|
|||
|
| 2 2 3 2 | 4 22 2 2 | 128 260 | (-) 87930 | 0.007324 |
|
|||
|
| 2 2 3 2 | 5 22 2 2 | 129 260 | (+) 87931 | -0.004788 |
|
|||
|
| 2 2 3 2 | 5 22 2 2 | 129 260 | (-) 87931 | -0.009577 |
|
|||
|
| 2 2 3 2 | 7 22 2 2 | 131 260 | (+) 87933 | -0.004915 |
|
|||
|
| 2 2 3 2 | 7 22 2 2 | 131 260 | (-) 87933 | 0.004304 |
|
|||
|
| 2 2 3 2 | 10 22 2 2 | 134 260 | (-) 87936 | 0.005280 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.020538 |
|
|||
|
| 2 2 3 2 | 11 23 2 2 | 135 261 | (-) 88084 | 0.004277 |
|
|||
|
| 2 2 3 2 | 12 23 2 2 | 136 261 | (-) 88085 | -0.010530 |
|
|||
|
| 2 2 3 2 | 14 23 2 2 | 138 261 | (-) 88087 | -0.005657 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.008782 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.006205 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.006127 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.005348 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.005181 |
|
|||
|
| 2 3 3 3 | 2 6 2 1 | 126 267 | (+) 88957 | -0.009291 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9914
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198932
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004128
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8584 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7462 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2218 % / 1.0319 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8746
|
|||
|
|
|||
|
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 | | 0.683139 |
|
|||
|
| 3 2 | 1 2 | 79 | | -0.683139 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.027310 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.027310 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9669
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198742
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022394
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2720 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0029 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1722 % / 0.8249 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9645
|
|||
|
|
|||
|
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 | | 0.661854 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.661854 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.004089 |
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005319 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005249 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.004089 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005319 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005249 |
|
|||
|
| 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | -0.004047 |
|
|||
|
| 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | -0.004293 |
|
|||
|
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.005156 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.008932 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.006145 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005371 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.016460 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008078 |
|
|||
|
| 1 2 3 1 | 33 3 2 4 | 213 72 | (-) 16046 | 0.004025 |
|
|||
|
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | -0.006501 |
|
|||
|
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | -0.005553 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.004438 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.008612 |
|
|||
|
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | 0.005890 |
|
|||
|
| 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | 0.004047 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005371 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.016460 |
|
|||
|
| 3 1 1 2 | 3 12 4 1 | 72 127 | (-) 28170 | -0.004025 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.004438 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008078 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.008612 |
|
|||
|
| 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | 0.004293 |
|
|||
|
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | 0.006501 |
|
|||
|
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | -0.005890 |
|
|||
|
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.005156 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.008932 |
|
|||
|
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | 0.005553 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.006145 |
|
|||
|
| 1 1 3 2 | 33 12 1 1 | 170 127 | (-) 28268 | -0.005176 |
|
|||
|
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004592 |
|
|||
|
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.011299 |
|
|||
|
| 1 1 3 2 | 31 23 1 2 | 168 181 | (-) 40308 | 0.004093 |
|
|||
|
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.005793 |
|
|||
|
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.006365 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.004378 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.011299 |
|
|||
|
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.005793 |
|
|||
|
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.004450 |
|
|||
|
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.006365 |
|
|||
|
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.006038 |
|
|||
|
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004592 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.005525 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.006038 |
|
|||
|
| 1 1 3 2 | 22 32 1 2 | 159 190 | (-) 42306 | 0.004093 |
|
|||
|
| 1 1 3 2 | 23 34 1 2 | 160 192 | (+) 42753 | -0.004703 |
|
|||
|
| 1 1 3 2 | 33 34 2 2 | 213 192 | (-) 42806 | -0.005176 |
|
|||
|
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.004860 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.010032 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.009648 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.005994 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.006786 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.006849 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.008290 |
|
|||
|
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.004629 |
|
|||
|
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.005329 |
|
|||
|
| 4 1 1 1 | 2 38 4 4 | 35 167 | (-) 74166 | 0.005742 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | 0.004249 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.009449 |
|
|||
|
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | 0.006107 |
|
|||
|
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.005955 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.004049 |
|
|||
|
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.004225 |
|
|||
|
| 4 1 1 1 | 7 2 3 5 | 29 174 | (-) 75189 | 0.004007 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.006834 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.016529 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007395 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005667 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.004016 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004256 |
|
|||
|
| 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | -0.004393 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.005969 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005634 |
|
|||
|
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.008257 |
|
|||
|
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.006200 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.005554 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006244 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.010852 |
|
|||
|
| 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | -0.004250 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.005845 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.009925 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006128 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.008347 |
|
|||
|
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.004860 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.005969 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.006834 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.010032 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.009648 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.005994 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.006786 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.006849 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.008290 |
|
|||
|
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.004629 |
|
|||
|
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.005329 |
|
|||
|
| 4 3 1 3 | 1 2 5 1 | 45 263 | (-) 88288 | -0.005742 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007395 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005667 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | 0.004249 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.009449 |
|
|||
|
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | 0.006107 |
|
|||
|
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.005955 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005634 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.009925 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.004016 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004256 |
|
|||
|
| 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | -0.004393 |
|
|||
|
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.008257 |
|
|||
|
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.006200 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.005554 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006244 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.010852 |
|
|||
|
| 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | -0.004250 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.005845 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006128 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.008347 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.016529 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.004049 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.004225 |
|
|||
|
| 2 3 3 3 | 16 8 2 1 | 140 269 | (-) 89265 | 0.004007 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9392
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003994
|
|||
|
|
|||
|
|
|||
|
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 : -460.4764607666780876
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -460.4876257525847905
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -460.4879932518435339
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -460.4881963358280927
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -460.4882083468590395
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -460.4882031532985707
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -460.4882034308798211
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -460.4882036926003934
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -460.4882036158099936
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -460.4882036203466669
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -460.488203620347
|
|||
|
Final 2-norm of the CC vector function: 4.91349599D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.1048825613
|
|||
|
|
|||
|
Total RSTAR energy: -460.4764607667
|
|||
|
|
|||
|
Total CC3 energy: -460.4882036203
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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= 0.549536
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4276456427 11.6368298905
|
|||
|
2 0.5035950302 13.7035178525
|
|||
|
3 0.5480570452 14.9133908251
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -460.060557977599387
|
|||
|
@@ 1 2 -459.984608590166204
|
|||
|
@@ 1 3 -459.940146575177948
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6368 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5670 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4330 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1721
|
|||
|
|
|||
|
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 | | 0.904816 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.065895 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.060912 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.053184 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9108
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194491
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046618
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7035 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5794 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4206 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6499
|
|||
|
|
|||
|
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 | | -0.676832 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.676832 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.058798 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.058798 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9608
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195529
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042050
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.9134 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2581 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7419 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4820
|
|||
|
|
|||
|
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 | | -0.672110 |
|
|||
|
| 3 3 | 2 2 | 286 | | 0.672110 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.018007 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | 0.013362 |
|
|||
|
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | 0.012417 |
|
|||
|
| 2 1 2 1 | 2 6 2 4 | 240 135 | 28815 | -0.008760 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.030321 |
|
|||
|
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | -0.022696 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 240 174 | 28854 | 0.012590 |
|
|||
|
| 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | 0.014607 |
|
|||
|
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | 0.008744 |
|
|||
|
| 2 1 2 1 | 7 2 2 5 | 245 174 | 30064 | -0.009094 |
|
|||
|
| 2 1 2 1 | 1 3 2 5 | 239 175 | 28616 | 0.008735 |
|
|||
|
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | 0.017086 |
|
|||
|
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | 0.022411 |
|
|||
|
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | 0.014207 |
|
|||
|
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.010204 |
|
|||
|
| 2 1 2 1 | 2 8 2 5 | 240 180 | 28860 | -0.012518 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.018007 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | -0.013362 |
|
|||
|
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | -0.012417 |
|
|||
|
| 3 1 3 1 | 2 6 2 4 | 286 135 | 40890 | 0.008760 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.030321 |
|
|||
|
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | 0.022696 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 286 174 | 40929 | -0.012590 |
|
|||
|
| 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.014607 |
|
|||
|
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | -0.008744 |
|
|||
|
| 3 1 3 1 | 7 2 2 5 | 291 174 | 42369 | 0.009094 |
|
|||
|
| 3 1 3 1 | 1 3 2 5 | 285 175 | 40645 | -0.008735 |
|
|||
|
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | -0.017086 |
|
|||
|
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | -0.022411 |
|
|||
|
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | -0.014207 |
|
|||
|
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.010204 |
|
|||
|
| 3 1 3 1 | 2 8 2 5 | 286 180 | 40935 | 0.012518 |
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.013913 |
|
|||
|
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.040021 |
|
|||
|
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | 0.012200 |
|
|||
|
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | 0.012301 |
|
|||
|
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | 0.020379 |
|
|||
|
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | -0.022305 |
|
|||
|
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | 0.015523 |
|
|||
|
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | -0.020127 |
|
|||
|
| 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | 0.008839 |
|
|||
|
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | 0.009077 |
|
|||
|
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | 0.024771 |
|
|||
|
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | -0.024771 |
|
|||
|
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | -0.010616 |
|
|||
|
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | 0.010616 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.013913 |
|
|||
|
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | 0.040021 |
|
|||
|
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | -0.012200 |
|
|||
|
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | -0.012301 |
|
|||
|
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | -0.020379 |
|
|||
|
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | 0.022305 |
|
|||
|
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | -0.015523 |
|
|||
|
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | 0.020127 |
|
|||
|
| 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | -0.008839 |
|
|||
|
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | -0.009077 |
|
|||
|
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | -0.008982 |
|
|||
|
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | -0.033523 |
|
|||
|
| 2 2 1 1 | 3 2 5 4 | 95 71 | 51814 | 0.011202 |
|
|||
|
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | -0.012868 |
|
|||
|
| 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | -0.009018 |
|
|||
|
| 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | -0.009655 |
|
|||
|
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | -0.014838 |
|
|||
|
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | 0.016806 |
|
|||
|
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | 0.020542 |
|
|||
|
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | -0.014634 |
|
|||
|
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.013380 |
|
|||
|
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | -0.009354 |
|
|||
|
| 1 2 2 1 | 1 3 2 5 | 159 95 | 59934 | -0.009868 |
|
|||
|
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | -0.035033 |
|
|||
|
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | 0.016430 |
|
|||
|
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | 0.009521 |
|
|||
|
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | 0.019016 |
|
|||
|
| 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | 0.017464 |
|
|||
|
| 1 1 2 2 | 2 1 2 2 | 160 159 | 60157 | -0.010557 |
|
|||
|
| 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | -0.018584 |
|
|||
|
| 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | -0.022164 |
|
|||
|
| 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.012466 |
|
|||
|
| 1 1 2 2 | 3 3 2 2 | 161 161 | 60319 | -0.009065 |
|
|||
|
| 1 1 2 2 | 5 4 2 2 | 163 162 | 60643 | 0.011906 |
|
|||
|
| 1 1 2 2 | 9 5 2 2 | 167 163 | 61302 | -0.012579 |
|
|||
|
| 1 1 2 2 | 12 5 2 2 | 170 163 | 61806 | 0.021366 |
|
|||
|
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | 0.021267 |
|
|||
|
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | 0.008982 |
|
|||
|
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | 0.033523 |
|
|||
|
| 3 3 1 1 | 3 2 5 4 | 95 71 | 76790 | -0.011202 |
|
|||
|
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | 0.012868 |
|
|||
|
| 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | 0.009018 |
|
|||
|
| 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | 0.009655 |
|
|||
|
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | 0.035033 |
|
|||
|
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | -0.016430 |
|
|||
|
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | -0.009521 |
|
|||
|
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | -0.019016 |
|
|||
|
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | 0.014838 |
|
|||
|
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | -0.016806 |
|
|||
|
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | 0.020542 |
|
|||
|
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | 0.014634 |
|
|||
|
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.013380 |
|
|||
|
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | -0.009354 |
|
|||
|
| 1 3 3 1 | 1 3 2 5 | 181 95 | 88639 | 0.009868 |
|
|||
|
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | -0.021267 |
|
|||
|
| 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | -0.017464 |
|
|||
|
| 1 1 3 3 | 2 1 2 2 | 182 181 | 88906 | 0.010557 |
|
|||
|
| 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | 0.018584 |
|
|||
|
| 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | -0.022164 |
|
|||
|
| 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.012466 |
|
|||
|
| 1 1 3 3 | 3 3 2 2 | 183 183 | 89090 | 0.009065 |
|
|||
|
| 1 1 3 3 | 5 4 2 2 | 185 184 | 89458 | 0.011906 |
|
|||
|
| 1 1 3 3 | 9 5 2 2 | 189 185 | 90205 | -0.012579 |
|
|||
|
| 1 1 3 3 | 12 5 2 2 | 192 185 | 90775 | -0.021366 |
|
|||
|
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | 0.022512 |
|
|||
|
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | -0.012289 |
|
|||
|
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | -0.012537 |
|
|||
|
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | -0.022512 |
|
|||
|
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | 0.012289 |
|
|||
|
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | 0.012537 |
|
|||
|
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | -0.016699 |
|
|||
|
| 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | -0.010007 |
|
|||
|
| 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | 0.010007 |
|
|||
|
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | -0.012316 |
|
|||
|
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | 0.012316 |
|
|||
|
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | 0.016699 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9690
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195201
|
|||
|
|
|||
|
Printed all double excitations greater than 0.008710
|
|||
|
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= 0.548057
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.427647 11.636871
|
|||
|
2 0.503595 13.703528
|
|||
|
3 0.548058 14.913413
|
|||
|
|
|||
|
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 -459.940145771547179
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6369 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5670 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4330 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1721
|
|||
|
|
|||
|
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 | | 0.904816 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.065895 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.060912 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.053184 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9108
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194491
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046618
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7035 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5794 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4206 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6499
|
|||
|
|
|||
|
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 | | -0.676832 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.676832 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.058798 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.058798 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9608
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195529
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042050
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.9134 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2581 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7419 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4820
|
|||
|
|
|||
|
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 | | -0.672111 |
|
|||
|
| 3 3 | 2 2 | 286 | | 0.672111 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.018007 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | 0.013362 |
|
|||
|
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | 0.012417 |
|
|||
|
| 2 1 2 1 | 2 6 2 4 | 240 135 | 28815 | -0.008760 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.030321 |
|
|||
|
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | -0.022696 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 240 174 | 28854 | 0.012590 |
|
|||
|
| 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | 0.014607 |
|
|||
|
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | 0.008744 |
|
|||
|
| 2 1 2 1 | 7 2 2 5 | 245 174 | 30064 | -0.009094 |
|
|||
|
| 2 1 2 1 | 1 3 2 5 | 239 175 | 28616 | 0.008734 |
|
|||
|
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | 0.017086 |
|
|||
|
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | 0.022411 |
|
|||
|
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | 0.014207 |
|
|||
|
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.010204 |
|
|||
|
| 2 1 2 1 | 2 8 2 5 | 240 180 | 28860 | -0.012518 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.018007 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | -0.013362 |
|
|||
|
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | -0.012417 |
|
|||
|
| 3 1 3 1 | 2 6 2 4 | 286 135 | 40890 | 0.008760 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.030321 |
|
|||
|
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | 0.022696 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 286 174 | 40929 | -0.012590 |
|
|||
|
| 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.014607 |
|
|||
|
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | -0.008744 |
|
|||
|
| 3 1 3 1 | 7 2 2 5 | 291 174 | 42369 | 0.009094 |
|
|||
|
| 3 1 3 1 | 1 3 2 5 | 285 175 | 40645 | -0.008734 |
|
|||
|
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | -0.017086 |
|
|||
|
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | -0.022411 |
|
|||
|
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | -0.014207 |
|
|||
|
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.010204 |
|
|||
|
| 3 1 3 1 | 2 8 2 5 | 286 180 | 40935 | 0.012518 |
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.013913 |
|
|||
|
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.040021 |
|
|||
|
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | 0.012200 |
|
|||
|
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | 0.012301 |
|
|||
|
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | 0.020379 |
|
|||
|
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | -0.022305 |
|
|||
|
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | 0.015523 |
|
|||
|
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | -0.020127 |
|
|||
|
| 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | 0.008839 |
|
|||
|
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | 0.009077 |
|
|||
|
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | 0.024771 |
|
|||
|
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | -0.024771 |
|
|||
|
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | -0.010616 |
|
|||
|
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | 0.010616 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.013913 |
|
|||
|
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | 0.040021 |
|
|||
|
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | -0.012200 |
|
|||
|
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | -0.012301 |
|
|||
|
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | -0.020379 |
|
|||
|
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | 0.022305 |
|
|||
|
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | -0.015523 |
|
|||
|
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | 0.020127 |
|
|||
|
| 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | -0.008839 |
|
|||
|
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | -0.009077 |
|
|||
|
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | -0.008982 |
|
|||
|
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | -0.033523 |
|
|||
|
| 2 2 1 1 | 3 2 5 4 | 95 71 | 51814 | 0.011202 |
|
|||
|
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | -0.012868 |
|
|||
|
| 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | -0.009018 |
|
|||
|
| 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | -0.009655 |
|
|||
|
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | -0.014838 |
|
|||
|
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | 0.016806 |
|
|||
|
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | 0.020542 |
|
|||
|
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | -0.014634 |
|
|||
|
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.013380 |
|
|||
|
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | -0.009354 |
|
|||
|
| 1 2 2 1 | 1 3 2 5 | 159 95 | 59934 | -0.009868 |
|
|||
|
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | -0.035033 |
|
|||
|
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | 0.016430 |
|
|||
|
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | 0.009521 |
|
|||
|
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | 0.019016 |
|
|||
|
| 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | 0.017464 |
|
|||
|
| 1 1 2 2 | 2 1 2 2 | 160 159 | 60157 | -0.010557 |
|
|||
|
| 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | -0.018584 |
|
|||
|
| 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | -0.022164 |
|
|||
|
| 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.012466 |
|
|||
|
| 1 1 2 2 | 3 3 2 2 | 161 161 | 60319 | -0.009065 |
|
|||
|
| 1 1 2 2 | 5 4 2 2 | 163 162 | 60643 | 0.011906 |
|
|||
|
| 1 1 2 2 | 9 5 2 2 | 167 163 | 61302 | -0.012579 |
|
|||
|
| 1 1 2 2 | 12 5 2 2 | 170 163 | 61806 | 0.021366 |
|
|||
|
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | 0.021267 |
|
|||
|
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | 0.008982 |
|
|||
|
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | 0.033523 |
|
|||
|
| 3 3 1 1 | 3 2 5 4 | 95 71 | 76790 | -0.011202 |
|
|||
|
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | 0.012868 |
|
|||
|
| 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | 0.009018 |
|
|||
|
| 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | 0.009655 |
|
|||
|
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | 0.035033 |
|
|||
|
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | -0.016430 |
|
|||
|
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | -0.009521 |
|
|||
|
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | -0.019016 |
|
|||
|
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | 0.014838 |
|
|||
|
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | -0.016806 |
|
|||
|
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | 0.020542 |
|
|||
|
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | 0.014634 |
|
|||
|
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.013380 |
|
|||
|
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | -0.009354 |
|
|||
|
| 1 3 3 1 | 1 3 2 5 | 181 95 | 88639 | 0.009868 |
|
|||
|
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | -0.021267 |
|
|||
|
| 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | -0.017464 |
|
|||
|
| 1 1 3 3 | 2 1 2 2 | 182 181 | 88906 | 0.010557 |
|
|||
|
| 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | 0.018584 |
|
|||
|
| 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | -0.022164 |
|
|||
|
| 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.012466 |
|
|||
|
| 1 1 3 3 | 3 3 2 2 | 183 183 | 89090 | 0.009065 |
|
|||
|
| 1 1 3 3 | 5 4 2 2 | 185 184 | 89458 | 0.011906 |
|
|||
|
| 1 1 3 3 | 9 5 2 2 | 189 185 | 90205 | -0.012579 |
|
|||
|
| 1 1 3 3 | 12 5 2 2 | 192 185 | 90775 | -0.021366 |
|
|||
|
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | 0.022512 |
|
|||
|
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | -0.012289 |
|
|||
|
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | -0.012537 |
|
|||
|
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | -0.022512 |
|
|||
|
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | 0.012289 |
|
|||
|
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | 0.012537 |
|
|||
|
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | -0.016699 |
|
|||
|
| 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | -0.010007 |
|
|||
|
| 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | 0.010007 |
|
|||
|
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | -0.012316 |
|
|||
|
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | 0.012316 |
|
|||
|
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | 0.016699 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9690
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195201
|
|||
|
|
|||
|
Printed all double excitations greater than 0.008710
|
|||
|
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= 0.503595
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.427725 11.638979
|
|||
|
2 0.503651 13.705041
|
|||
|
|
|||
|
Converged root to diff. -0.000056 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -459.984552626176026
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6390 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5863 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4137 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1799
|
|||
|
|
|||
|
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 | | 0.904916 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.065702 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.060791 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.053087 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9109
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194511
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046535
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7050 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5952 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4048 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6586
|
|||
|
|
|||
|
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 | | -0.676890 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.676890 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.058643 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.058643 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9609
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195546
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041975
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.427725
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.427852 11.642456
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.427852
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.427852 11.642453
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -460.060351331142613
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6425 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6173 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3827 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1926
|
|||
|
|
|||
|
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 | | 0.905051 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.065379 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.060579 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.052915 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9110
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194543
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046401
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.492848
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3290319699 8.9534153492
|
|||
|
2 0.4722767796 12.8513049021
|
|||
|
3 0.4912476332 13.3675280897
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -460.159171650488645
|
|||
|
@@ 1 2 -460.015926840785880
|
|||
|
@@ 1 3 -459.996955987129297
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.9534 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0002 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2159 % / 0.7840 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9507
|
|||
|
|
|||
|
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 | | 0.862054 |
|
|||
|
| 1 1 | 2 5 | 174 | | -0.363911 |
|
|||
|
| 1 1 | 4 5 | 176 | | -0.282020 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.022491 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198998
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019998
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.8513 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9133 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3820 % / 0.7046 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5406
|
|||
|
|
|||
|
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 | | 0.653891 |
|
|||
|
| 2 2 | 2 2 | 240 | | -0.219427 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.653891 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.219427 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.035122 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9761
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198910
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020849
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3675 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6780 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2656 % / 1.0564 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6396
|
|||
|
|
|||
|
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 | | 0.670840 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.670840 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.043879 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9497
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198674
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022996
|
|||
|
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= 0.491248
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.329032 8.953404
|
|||
|
2 0.472276 12.851280
|
|||
|
3 0.491247 13.367499
|
|||
|
|
|||
|
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 -459.996957045760666
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.9534 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0002 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2159 % / 0.7840 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9507
|
|||
|
|
|||
|
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 | | 0.862054 |
|
|||
|
| 1 1 | 2 5 | 174 | | -0.363911 |
|
|||
|
| 1 1 | 4 5 | 176 | | -0.282020 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.022491 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198998
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019998
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.8513 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9133 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3820 % / 0.7046 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5406
|
|||
|
|
|||
|
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 | | 0.653891 |
|
|||
|
| 2 2 | 2 2 | 240 | | -0.219427 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.653891 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.219427 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.035122 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9761
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198910
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020849
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3675 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6780 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2656 % / 1.0564 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6396
|
|||
|
|
|||
|
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 | | 0.670840 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.670840 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.043879 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9497
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198674
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022996
|
|||
|
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= 0.472276
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.329027 8.953273
|
|||
|
2 0.472290 12.851657
|
|||
|
|
|||
|
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 -460.015913917291925
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.9533 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0002 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2159 % / 0.7840 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9507
|
|||
|
|
|||
|
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 | | 0.862053 |
|
|||
|
| 1 1 | 2 5 | 174 | | -0.363911 |
|
|||
|
| 1 1 | 4 5 | 176 | | -0.282020 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.022491 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198998
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019998
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.8517 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9148 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3814 % / 0.7038 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5472
|
|||
|
|
|||
|
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 | | 0.653900 |
|
|||
|
| 2 2 | 2 2 | 240 | | -0.219428 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.653900 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.219428 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.035080 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9761
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198912
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020835
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.329027
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.329160 8.956903
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.329160
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.329160 8.956903
|
|||
|
|
|||
|
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 -460.159043463503565
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.9569 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0097 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2135 % / 0.7768 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9991
|
|||
|
|
|||
|
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 | | 0.862102 |
|
|||
|
| 1 1 | 2 5 | 174 | | -0.363900 |
|
|||
|
| 1 1 | 4 5 | 176 | | -0.282034 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.022366 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199007
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019903
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.471828
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2616386252 7.1195491538
|
|||
|
2 0.4230271161 11.5111533877
|
|||
|
3 0.4691326661 12.7657492219
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -460.226564995170293
|
|||
|
@@ 2 2 -460.065176504235751
|
|||
|
@@ 2 3 -460.019070954275264
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1195 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.2875 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.7125 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7279
|
|||
|
|
|||
|
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 | | 0.899567 |
|
|||
|
| 1 2 | 2 2 | 160 | | -0.257258 |
|
|||
|
| 1 2 | 4 2 | 162 | | -0.215450 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | 0.053777 |
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.105070 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.060409 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.059966 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9711
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193171
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051817
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5112 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3068 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6932 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0700
|
|||
|
|
|||
|
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 | | 0.263751 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.771604 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.503981 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.052050 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.063116 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.070259 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9647
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194223
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047721
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.7657 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8238 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1762 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2801
|
|||
|
|
|||
|
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 | | -0.505629 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.820278 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.048529 |
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.079246 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.056677 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9697
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194755
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045503
|
|||
|
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= 0.469133
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.261642 7.119651
|
|||
|
2 0.423028 11.511177
|
|||
|
3 0.469134 12.765772
|
|||
|
|
|||
|
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 -460.019070107837820
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1197 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.2875 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.7125 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7279
|
|||
|
|
|||
|
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 | | 0.899570 |
|
|||
|
| 1 2 | 2 2 | 160 | | -0.257248 |
|
|||
|
| 1 2 | 4 2 | 162 | | -0.215450 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | 0.053778 |
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.105070 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.060409 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.059966 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9711
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193171
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051817
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5112 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3068 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6932 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0700
|
|||
|
|
|||
|
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 | | 0.263738 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.771614 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.503972 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.052049 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.063116 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.070259 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9647
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194223
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047721
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.7658 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8238 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1762 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2801
|
|||
|
|
|||
|
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 | | -0.505611 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.820289 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.048528 |
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.079247 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.056678 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9697
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194755
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045502
|
|||
|
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= 0.423028
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.261735 7.122179
|
|||
|
2 0.423084 11.512696
|
|||
|
|
|||
|
Converged root to diff. -0.000056 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -460.065119803501261
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1222 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.3150 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.6850 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7362
|
|||
|
|
|||
|
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 | | 0.899760 |
|
|||
|
| 1 2 | 2 2 | 160 | | -0.257151 |
|
|||
|
| 1 2 | 4 2 | 162 | | -0.215424 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | 0.053705 |
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.104667 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.060266 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.059741 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9712
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193199
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051711
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5127 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3315 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6685 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0794
|
|||
|
|
|||
|
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 | | 0.263681 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.771775 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.504001 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.051908 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.062857 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.070010 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9647
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194249
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047617
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.261735
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.262043 7.130559
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.262043
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.262043 7.130548
|
|||
|
|
|||
|
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 -460.226160786377875
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1305 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.3982 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.6018 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7613
|
|||
|
|
|||
|
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 | | 0.900326 |
|
|||
|
| 1 2 | 2 2 | 160 | | -0.256883 |
|
|||
|
| 1 2 | 4 2 | 162 | | -0.215354 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | 0.053479 |
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.103432 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.059818 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.059097 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9714
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193285
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051388
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.463367
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2424433472 6.5972190690
|
|||
|
2 0.4043216922 11.0021529098
|
|||
|
3 0.4611018663 12.5472200449
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -460.245760273174824
|
|||
|
@@ 2 2 -460.083881928185349
|
|||
|
@@ 2 3 -460.027101754008186
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5972 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3799 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2411 % / 1.3789 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7927
|
|||
|
|
|||
|
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 | | 0.901742 |
|
|||
|
| 1 2 | 2 2 | 160 | | -0.308214 |
|
|||
|
| 1 2 | 4 2 | 162 | | -0.245105 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.044529 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.028189 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031617 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198373
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025456
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0022 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5068 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3337 % / 1.1595 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1221
|
|||
|
|
|||
|
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 | | 0.296318 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.747199 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.551005 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.030371 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9750
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198501
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024440
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5472 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4289 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3435 % / 1.2276 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9151
|
|||
|
|
|||
|
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 | | -0.543156 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.810035 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.030518 |
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.031560 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.028602 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198423
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025069
|
|||
|
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= 0.461102
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.242442 6.597192
|
|||
|
2 0.404319 11.002075
|
|||
|
3 0.461099 12.547147
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -460.027104450049421
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5972 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3799 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2411 % / 1.3789 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7927
|
|||
|
|
|||
|
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 | | 0.901747 |
|
|||
|
| 1 2 | 2 2 | 160 | | -0.308203 |
|
|||
|
| 1 2 | 4 2 | 162 | | -0.245105 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.044530 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.028189 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031617 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198373
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025456
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0021 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5068 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3337 % / 1.1595 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1221
|
|||
|
|
|||
|
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 | | 0.296305 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.747214 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.550992 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.030372 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9750
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198501
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024440
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5471 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4289 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3435 % / 1.2276 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9151
|
|||
|
|
|||
|
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 | | -0.543139 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.810049 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.030517 |
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.031560 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.028602 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198423
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025069
|
|||
|
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= 0.404319
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.242531 6.599617
|
|||
|
2 0.404367 11.003390
|
|||
|
|
|||
|
Converged root to diff. -0.000048 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -460.083836453986009
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5996 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3881 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2397 % / 1.3722 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8126
|
|||
|
|
|||
|
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 | | 0.901843 |
|
|||
|
| 1 2 | 2 2 | 160 | | -0.308102 |
|
|||
|
| 1 2 | 4 2 | 162 | | -0.245059 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.044325 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.028113 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031468 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198382
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025392
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0034 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5154 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3313 % / 1.1533 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1460
|
|||
|
|
|||
|
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 | | 0.296232 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.747313 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.550980 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.030227 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9751
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198510
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024369
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.242531
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.242772 6.606154
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.242772
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.242772 6.606155
|
|||
|
|
|||
|
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 -460.245431884349784
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6062 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4089 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2365 % / 1.3546 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8646
|
|||
|
|
|||
|
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 | | 0.902063 |
|
|||
|
| 1 2 | 2 2 | 160 | | -0.307899 |
|
|||
|
| 1 2 | 4 2 | 162 | | -0.244971 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.043759 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.027901 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031104 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9860
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198403
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025227
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.471828
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2616386252 7.1195491538
|
|||
|
2 0.4230271161 11.5111533877
|
|||
|
3 0.4691326661 12.7657492219
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -460.226564995170406
|
|||
|
@@ 3 2 -460.065176504235694
|
|||
|
@@ 3 3 -460.019070954275378
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1195 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.2875 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.7125 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7279
|
|||
|
|
|||
|
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 | | 0.899567 |
|
|||
|
| 1 3 | 2 2 | 182 | | -0.257258 |
|
|||
|
| 1 3 | 4 2 | 184 | | -0.215450 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | 0.053777 |
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.059966 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.105070 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.060409 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9711
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193171
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051817
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5112 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3068 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6932 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0700
|
|||
|
|
|||
|
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 | | 0.263751 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.771604 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.503981 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.070259 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.063116 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.052050 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9647
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194223
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047721
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.7657 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8238 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1762 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2801
|
|||
|
|
|||
|
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 | | -0.505629 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.820278 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.048529 |
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.056677 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.079246 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9697
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194755
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045503
|
|||
|
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= 0.469133
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.261642 7.119651
|
|||
|
2 0.423028 11.511177
|
|||
|
3 0.469134 12.765772
|
|||
|
|
|||
|
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 -460.019070107838047
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1197 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.2875 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.7125 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7279
|
|||
|
|
|||
|
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 | | 0.899570 |
|
|||
|
| 1 3 | 2 2 | 182 | | -0.257248 |
|
|||
|
| 1 3 | 4 2 | 184 | | -0.215450 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | 0.053778 |
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.059966 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.105070 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.060409 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9711
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193171
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051817
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5112 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3068 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6932 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0700
|
|||
|
|
|||
|
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 | | 0.263738 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.771614 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.503972 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.070259 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.063116 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.052049 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9647
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194223
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047721
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.7658 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8238 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1762 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2801
|
|||
|
|
|||
|
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 | | -0.505611 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.820289 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.048528 |
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.056678 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.079247 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9697
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194755
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045502
|
|||
|
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= 0.423028
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.261735 7.122179
|
|||
|
2 0.423084 11.512696
|
|||
|
|
|||
|
Converged root to diff. -0.000056 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -460.065119803501659
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1222 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.3150 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.6850 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7362
|
|||
|
|
|||
|
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 | | 0.899760 |
|
|||
|
| 1 3 | 2 2 | 182 | | -0.257151 |
|
|||
|
| 1 3 | 4 2 | 184 | | -0.215424 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | 0.053705 |
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.059741 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.104667 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.060266 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9712
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193199
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051711
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5127 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3315 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6685 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0794
|
|||
|
|
|||
|
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 | | 0.263681 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.771775 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.504001 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.070010 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.062857 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.051908 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9647
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194249
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047617
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.261735
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.262043 7.130559
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.262043
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.262043 7.130548
|
|||
|
|
|||
|
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 -460.226160786377989
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1305 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.3982 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.6018 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7613
|
|||
|
|
|||
|
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 | | 0.900326 |
|
|||
|
| 1 3 | 2 2 | 182 | | -0.256883 |
|
|||
|
| 1 3 | 4 2 | 184 | | -0.215354 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | 0.053479 |
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.059097 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.103432 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.059818 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9714
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193285
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051388
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.463367
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2424433472 6.5972190690
|
|||
|
2 0.4043216922 11.0021529098
|
|||
|
3 0.4611018663 12.5472200449
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -460.245760273175051
|
|||
|
@@ 3 2 -460.083881928185519
|
|||
|
@@ 3 3 -460.027101754008356
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5972 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3799 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2411 % / 1.3789 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7927
|
|||
|
|
|||
|
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 | | 0.901742 |
|
|||
|
| 1 3 | 2 2 | 182 | | -0.308214 |
|
|||
|
| 1 3 | 4 2 | 184 | | -0.245105 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031617 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.044529 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.028189 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198373
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025456
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0022 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5068 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3337 % / 1.1595 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1221
|
|||
|
|
|||
|
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 | | 0.296318 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.747199 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.551005 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.030371 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9750
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198501
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024440
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5472 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4289 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3435 % / 1.2276 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9151
|
|||
|
|
|||
|
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 | | -0.543156 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.810035 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.030518 |
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.028602 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.031560 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198423
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025069
|
|||
|
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= 0.461102
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.242442 6.597192
|
|||
|
2 0.404319 11.002075
|
|||
|
3 0.461099 12.547147
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -460.027104450049819
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5972 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3799 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2411 % / 1.3789 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7927
|
|||
|
|
|||
|
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 | | 0.901747 |
|
|||
|
| 1 3 | 2 2 | 182 | | -0.308203 |
|
|||
|
| 1 3 | 4 2 | 184 | | -0.245105 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031617 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.044530 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.028189 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198373
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025456
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0021 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5068 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3337 % / 1.1595 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1221
|
|||
|
|
|||
|
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 | | 0.296305 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.747214 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.550992 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.030372 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9750
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198501
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024440
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5471 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4289 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3435 % / 1.2276 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9151
|
|||
|
|
|||
|
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 | | -0.543139 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.810049 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.030517 |
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.028602 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.031560 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198423
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025069
|
|||
|
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= 0.404319
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.242531 6.599617
|
|||
|
2 0.404367 11.003390
|
|||
|
|
|||
|
Converged root to diff. -0.000048 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -460.083836453986237
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5996 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3881 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2397 % / 1.3722 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8126
|
|||
|
|
|||
|
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 | | 0.901843 |
|
|||
|
| 1 3 | 2 2 | 182 | | -0.308102 |
|
|||
|
| 1 3 | 4 2 | 184 | | -0.245059 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031468 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.044325 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.028113 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198382
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025392
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0034 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5154 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3313 % / 1.1533 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1460
|
|||
|
|
|||
|
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 | | 0.296232 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.747313 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.550980 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.030227 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9751
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198510
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024369
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.242531
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.242772 6.606154
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.242772
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.242772 6.606155
|
|||
|
|
|||
|
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 -460.245431884350012
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6062 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4089 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2365 % / 1.3546 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8646
|
|||
|
|
|||
|
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 | | 0.902063 |
|
|||
|
| 1 3 | 2 2 | 182 | | -0.307899 |
|
|||
|
| 1 3 | 4 2 | 184 | | -0.244971 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031104 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.043759 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.027901 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9860
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198403
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025227
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.545804
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5035993620 13.7036357278
|
|||
|
2 0.5062648107 13.7761662770
|
|||
|
3 0.5443280062 14.8119185128
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.984604258328261
|
|||
|
@@ 4 2 -459.981938809607129
|
|||
|
@@ 4 3 -459.943875614151693
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7036 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8428 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1572 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2884
|
|||
|
|
|||
|
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 | | 0.674215 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.674215 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062753 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.054356 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.054356 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062753 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9607
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194775
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045419
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7762 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0292 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9708 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3724
|
|||
|
|
|||
|
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 | | -0.667776 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.667776 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.051317 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.051317 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.051317 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.051317 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9499
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194966
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044590
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8119 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1028 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8972 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4068
|
|||
|
|
|||
|
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 | | 0.662765 |
|
|||
|
| 3 2 | 2 2 | 80 | | -0.662765 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.010338 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010735 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.010338 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010735 |
|
|||
|
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.014073 |
|
|||
|
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.016620 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.035577 |
|
|||
|
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.014483 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.016578 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.035577 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.016578 |
|
|||
|
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.010544 |
|
|||
|
| 1 2 3 1 | 33 2 1 5 | 170 94 | 20909 | 0.018976 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.010544 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.018976 |
|
|||
|
| 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | -0.009734 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.035577 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.010544 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.016578 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.018976 |
|
|||
|
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.014073 |
|
|||
|
| 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | 0.009734 |
|
|||
|
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.016620 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.035577 |
|
|||
|
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.010544 |
|
|||
|
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.014483 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.016578 |
|
|||
|
| 3 1 1 2 | 2 34 5 2 | 94 192 | 42687 | 0.018976 |
|
|||
|
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.025289 |
|
|||
|
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.013771 |
|
|||
|
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | -0.013483 |
|
|||
|
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.012833 |
|
|||
|
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.025289 |
|
|||
|
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.025289 |
|
|||
|
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.013771 |
|
|||
|
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.013772 |
|
|||
|
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | -0.013483 |
|
|||
|
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | 0.013483 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.025289 |
|
|||
|
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.013771 |
|
|||
|
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | -0.013483 |
|
|||
|
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.012833 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.012833 |
|
|||
|
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.012833 |
|
|||
|
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.011920 |
|
|||
|
| 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | 0.009595 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.026059 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.010873 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.016338 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.020124 |
|
|||
|
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.009917 |
|
|||
|
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | -0.011696 |
|
|||
|
| 4 1 1 1 | 2 38 4 4 | 35 167 | 74166 | 0.011920 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.022245 |
|
|||
|
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.014209 |
|
|||
|
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.013784 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.014048 |
|
|||
|
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.008995 |
|
|||
|
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | 0.009858 |
|
|||
|
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.017074 |
|
|||
|
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.011100 |
|
|||
|
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.022820 |
|
|||
|
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.012353 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.014755 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.040353 |
|
|||
|
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.010943 |
|
|||
|
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.010446 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.017777 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.017074 |
|
|||
|
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.011234 |
|
|||
|
| 3 1 2 1 | 12 5 2 5 | 90 177 | 75691 | -0.009153 |
|
|||
|
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.022820 |
|
|||
|
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.012353 |
|
|||
|
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.011920 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.014755 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | -0.010701 |
|
|||
|
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.018089 |
|
|||
|
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.013567 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.012191 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.022820 |
|
|||
|
| 2 1 3 1 | 9 37 2 4 | 133 166 | 74117 | -0.009101 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.012353 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.023652 |
|
|||
|
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.010943 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.013138 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.017074 |
|
|||
|
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.017074 |
|
|||
|
| 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | -0.009595 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.014755 |
|
|||
|
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | 0.010701 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.014755 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.026059 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.010873 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.016338 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.020124 |
|
|||
|
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.009918 |
|
|||
|
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | 0.011696 |
|
|||
|
| 4 3 1 3 | 1 2 5 1 | 45 263 | 88288 | 0.011920 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.010446 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.017777 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.017074 |
|
|||
|
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.011234 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.022245 |
|
|||
|
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.014209 |
|
|||
|
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.013784 |
|
|||
|
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.017074 |
|
|||
|
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.017074 |
|
|||
|
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.011100 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.023652 |
|
|||
|
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.010943 |
|
|||
|
| 3 3 2 3 | 22 12 2 1 | 100 273 | 89813 | 0.009153 |
|
|||
|
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.018089 |
|
|||
|
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.013567 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.012191 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.022820 |
|
|||
|
| 2 3 3 3 | 19 1 2 1 | 143 262 | 88239 | 0.009101 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.012353 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.013138 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.017074 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.040353 |
|
|||
|
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.010943 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.014048 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.008995 |
|
|||
|
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | -0.009858 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9562
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195041
|
|||
|
|
|||
|
Printed all double excitations greater than 0.008852
|
|||
|
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= 0.544328
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.503600 13.703661
|
|||
|
2 0.506265 13.776184
|
|||
|
3 0.544329 14.811942
|
|||
|
|
|||
|
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 -459.943874755255536
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7037 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8428 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1572 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2884
|
|||
|
|
|||
|
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 | | 0.674215 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.674215 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062753 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.054356 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.054356 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062753 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9607
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194775
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045419
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7762 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0292 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9708 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3724
|
|||
|
|
|||
|
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 | | -0.667776 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.667776 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.051317 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.051317 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.051317 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.051317 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9499
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194966
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044590
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8119 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1028 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8972 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4068
|
|||
|
|
|||
|
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 | | 0.662766 |
|
|||
|
| 3 2 | 2 2 | 80 | | -0.662765 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.010338 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010735 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.010338 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010735 |
|
|||
|
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.014073 |
|
|||
|
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.016620 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.035577 |
|
|||
|
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.014483 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.016578 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.035577 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.016578 |
|
|||
|
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.010544 |
|
|||
|
| 1 2 3 1 | 33 2 1 5 | 170 94 | 20909 | 0.018976 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.010544 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.018976 |
|
|||
|
| 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | -0.009734 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.035577 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.010544 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.016579 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.018976 |
|
|||
|
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.014073 |
|
|||
|
| 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | 0.009734 |
|
|||
|
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.016620 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.035577 |
|
|||
|
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.010544 |
|
|||
|
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.014483 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.016579 |
|
|||
|
| 3 1 1 2 | 2 34 5 2 | 94 192 | 42687 | 0.018976 |
|
|||
|
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.025288 |
|
|||
|
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.013772 |
|
|||
|
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | -0.013483 |
|
|||
|
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.012833 |
|
|||
|
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.025289 |
|
|||
|
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.025289 |
|
|||
|
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.013772 |
|
|||
|
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.013772 |
|
|||
|
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | -0.013483 |
|
|||
|
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | 0.013483 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.025289 |
|
|||
|
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.013772 |
|
|||
|
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | -0.013483 |
|
|||
|
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.012833 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.012833 |
|
|||
|
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.012833 |
|
|||
|
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.011920 |
|
|||
|
| 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | 0.009595 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.026059 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.010873 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.016338 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.020124 |
|
|||
|
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.009917 |
|
|||
|
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | -0.011696 |
|
|||
|
| 4 1 1 1 | 2 38 4 4 | 35 167 | 74166 | 0.011920 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.022245 |
|
|||
|
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.014209 |
|
|||
|
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.013784 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.014048 |
|
|||
|
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.008995 |
|
|||
|
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | 0.009858 |
|
|||
|
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.017074 |
|
|||
|
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.011101 |
|
|||
|
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.022820 |
|
|||
|
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.012353 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.014755 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.040353 |
|
|||
|
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.010943 |
|
|||
|
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.010446 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.017777 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.017074 |
|
|||
|
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.011234 |
|
|||
|
| 3 1 2 1 | 12 5 2 5 | 90 177 | 75691 | -0.009153 |
|
|||
|
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.022820 |
|
|||
|
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.012353 |
|
|||
|
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.011920 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.014755 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | -0.010701 |
|
|||
|
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.018089 |
|
|||
|
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.013567 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.012191 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.022820 |
|
|||
|
| 2 1 3 1 | 9 37 2 4 | 133 166 | 74117 | -0.009101 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.012353 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.023652 |
|
|||
|
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.010943 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.013138 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.017074 |
|
|||
|
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.017074 |
|
|||
|
| 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | -0.009595 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.014755 |
|
|||
|
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | 0.010701 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.014755 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.026059 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.010873 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.016338 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.020124 |
|
|||
|
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.009918 |
|
|||
|
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | 0.011696 |
|
|||
|
| 4 3 1 3 | 1 2 5 1 | 45 263 | 88288 | 0.011920 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.010446 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.017777 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.017074 |
|
|||
|
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.011234 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.022245 |
|
|||
|
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.014209 |
|
|||
|
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.013784 |
|
|||
|
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.017074 |
|
|||
|
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.017074 |
|
|||
|
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.011101 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.023652 |
|
|||
|
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.010943 |
|
|||
|
| 3 3 2 3 | 22 12 2 1 | 100 273 | 89813 | 0.009153 |
|
|||
|
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.018089 |
|
|||
|
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.013567 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.012191 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.022820 |
|
|||
|
| 2 3 3 3 | 19 1 2 1 | 143 262 | 88239 | 0.009101 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.012353 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.013138 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.017074 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.040353 |
|
|||
|
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.010943 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.014048 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.008995 |
|
|||
|
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | -0.009858 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9562
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195041
|
|||
|
|
|||
|
Printed all double excitations greater than 0.008852
|
|||
|
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= 0.506265
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.503647 13.704934
|
|||
|
2 0.506305 13.777257
|
|||
|
|
|||
|
Converged root to diff. -0.000039 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -459.981898730845899
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7049 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8594 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1406 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2957
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.674276 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.674276 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062633 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.054220 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.054220 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062633 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9607
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194792
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045346
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7773 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0448 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9552 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3796
|
|||
|
|
|||
|
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 | | -0.667834 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.667834 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.051179 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.051179 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.051179 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.051179 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9500
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194982
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044521
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.503647
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.503649 13.704979
|
|||
|
|
|||
|
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 -459.984554911587679
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7050 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8594 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1406 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2957
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.674276 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.674276 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062633 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.054220 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.054220 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062633 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9607
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194792
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045346
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.524487
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4912195537 13.3667640069
|
|||
|
2 0.5074243488 13.8077189136
|
|||
|
3 0.5236827487 14.2501324786
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.996984066656864
|
|||
|
@@ 4 2 -459.980779271512631
|
|||
|
@@ 4 3 -459.964520871659772
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3668 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6745 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2664 % / 1.0591 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6282
|
|||
|
|
|||
|
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 | | 0.670835 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.670835 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024506 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024506 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9493
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198670
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023026
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8077 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4331 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2858 % / 1.2810 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9260
|
|||
|
|
|||
|
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 | | 0.682373 |
|
|||
|
| 3 2 | 1 2 | 79 | | -0.682373 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030545 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030545 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9660
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198427
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025035
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2501 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7855 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2152 % / 0.9993 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0187
|
|||
|
|
|||
|
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 | | 0.662158 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.662158 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.004422 |
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005503 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005377 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.004422 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005503 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005377 |
|
|||
|
| 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | -0.004575 |
|
|||
|
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.005633 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.009669 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.006367 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005757 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.017760 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008387 |
|
|||
|
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | -0.007935 |
|
|||
|
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | -0.005922 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.004971 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.008963 |
|
|||
|
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | 0.006546 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005757 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.017760 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.004971 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008387 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.008963 |
|
|||
|
| 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | 0.004575 |
|
|||
|
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | 0.007935 |
|
|||
|
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | -0.006546 |
|
|||
|
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.005633 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.009669 |
|
|||
|
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | 0.005922 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.006367 |
|
|||
|
| 1 1 3 2 | 33 12 1 1 | 170 127 | (-) 28268 | -0.005430 |
|
|||
|
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004856 |
|
|||
|
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.014645 |
|
|||
|
| 1 1 3 2 | 31 23 1 2 | 168 181 | (-) 40308 | 0.004516 |
|
|||
|
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.007374 |
|
|||
|
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.007743 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.004890 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.014645 |
|
|||
|
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.007374 |
|
|||
|
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.005316 |
|
|||
|
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.007743 |
|
|||
|
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.006581 |
|
|||
|
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004856 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.006112 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.006581 |
|
|||
|
| 1 1 3 2 | 22 32 1 2 | 159 190 | (-) 42306 | 0.004516 |
|
|||
|
| 1 1 3 2 | 23 34 1 2 | 160 192 | (+) 42753 | -0.005052 |
|
|||
|
| 1 1 3 2 | 33 34 2 2 | 213 192 | (-) 42806 | -0.005430 |
|
|||
|
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.005557 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.012351 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.012234 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.007218 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.005100 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.008024 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007912 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.009707 |
|
|||
|
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.005011 |
|
|||
|
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.005768 |
|
|||
|
| 4 1 1 1 | 2 38 4 4 | 35 167 | (-) 74166 | 0.005936 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | 0.005278 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.010625 |
|
|||
|
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | 0.006797 |
|
|||
|
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.006545 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.004727 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.007973 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.019067 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007885 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005922 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004600 |
|
|||
|
| 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | -0.004613 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.006999 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006882 |
|
|||
|
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.009108 |
|
|||
|
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.006844 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.006014 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006720 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.011817 |
|
|||
|
| 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | -0.004554 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.006139 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.011956 |
|
|||
|
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004815 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006612 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.008675 |
|
|||
|
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.005557 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.006999 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.007973 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.012351 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.012234 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.007218 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.005100 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.008024 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007912 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.009707 |
|
|||
|
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.005011 |
|
|||
|
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.005768 |
|
|||
|
| 4 3 1 3 | 1 2 5 1 | 45 263 | (-) 88288 | -0.005936 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007885 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005922 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | 0.005278 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.010625 |
|
|||
|
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | 0.006797 |
|
|||
|
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.006545 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006882 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.011956 |
|
|||
|
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004815 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004600 |
|
|||
|
| 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | -0.004613 |
|
|||
|
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.009108 |
|
|||
|
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.006844 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.006014 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006720 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.011817 |
|
|||
|
| 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | -0.004554 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.006139 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006612 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.008675 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.019067 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.004727 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9404
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198782
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004408
|
|||
|
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= 0.523683
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.491219 13.366749
|
|||
|
2 0.507424 13.807702
|
|||
|
3 0.523682 14.250124
|
|||
|
|
|||
|
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 -459.964521183596446
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3667 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6745 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2664 % / 1.0591 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6282
|
|||
|
|
|||
|
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 | | 0.670835 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.670835 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024506 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024506 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9493
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198670
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023026
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8077 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4331 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2858 % / 1.2810 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9260
|
|||
|
|
|||
|
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 | | 0.682373 |
|
|||
|
| 3 2 | 1 2 | 79 | | -0.682373 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030545 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030545 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9660
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198427
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025035
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2501 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7855 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2152 % / 0.9993 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0187
|
|||
|
|
|||
|
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 | | 0.662159 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.662159 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.004422 |
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005503 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005377 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.004422 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005503 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005377 |
|
|||
|
| 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | -0.004575 |
|
|||
|
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.005633 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.009669 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.006367 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005757 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.017760 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008387 |
|
|||
|
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | -0.007935 |
|
|||
|
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | -0.005922 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.004971 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.008963 |
|
|||
|
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | 0.006546 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005757 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.017760 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.004971 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008387 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.008963 |
|
|||
|
| 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | 0.004575 |
|
|||
|
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | 0.007935 |
|
|||
|
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | -0.006546 |
|
|||
|
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.005633 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.009669 |
|
|||
|
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | 0.005922 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.006367 |
|
|||
|
| 1 1 3 2 | 33 12 1 1 | 170 127 | (-) 28268 | -0.005430 |
|
|||
|
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004856 |
|
|||
|
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.014645 |
|
|||
|
| 1 1 3 2 | 31 23 1 2 | 168 181 | (-) 40308 | 0.004516 |
|
|||
|
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.007374 |
|
|||
|
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.007743 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.004890 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.014645 |
|
|||
|
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.007374 |
|
|||
|
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.005316 |
|
|||
|
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.007743 |
|
|||
|
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.006581 |
|
|||
|
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004856 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.006112 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.006581 |
|
|||
|
| 1 1 3 2 | 22 32 1 2 | 159 190 | (-) 42306 | 0.004516 |
|
|||
|
| 1 1 3 2 | 23 34 1 2 | 160 192 | (+) 42753 | -0.005052 |
|
|||
|
| 1 1 3 2 | 33 34 2 2 | 213 192 | (-) 42806 | -0.005430 |
|
|||
|
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.005557 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.012351 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.012234 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.007218 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.005100 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.008024 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007912 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.009707 |
|
|||
|
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.005011 |
|
|||
|
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.005768 |
|
|||
|
| 4 1 1 1 | 2 38 4 4 | 35 167 | (-) 74166 | 0.005936 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | 0.005278 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.010625 |
|
|||
|
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | 0.006797 |
|
|||
|
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.006545 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.004727 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.007973 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.019067 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007885 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005922 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004600 |
|
|||
|
| 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | -0.004613 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.006999 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006882 |
|
|||
|
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.009108 |
|
|||
|
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.006844 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.006014 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006720 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.011817 |
|
|||
|
| 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | -0.004554 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.006139 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.011956 |
|
|||
|
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004815 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006612 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.008675 |
|
|||
|
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.005557 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.006999 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.007973 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.012351 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.012234 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.007218 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.005100 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.008024 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007912 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.009707 |
|
|||
|
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.005011 |
|
|||
|
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.005768 |
|
|||
|
| 4 3 1 3 | 1 2 5 1 | 45 263 | (-) 88288 | -0.005936 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007885 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005922 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | 0.005278 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.010625 |
|
|||
|
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | 0.006797 |
|
|||
|
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.006545 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006882 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.011956 |
|
|||
|
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004815 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004600 |
|
|||
|
| 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | -0.004613 |
|
|||
|
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.009108 |
|
|||
|
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.006844 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.006014 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006720 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.011817 |
|
|||
|
| 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | -0.004554 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.006139 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006612 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.008675 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.019067 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.004727 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9404
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198782
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004408
|
|||
|
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= 0.507424
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.491235 13.367175
|
|||
|
2 0.507443 13.808222
|
|||
|
|
|||
|
Converged root to diff. -0.000019 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -459.980760785740301
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3672 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6762 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2659 % / 1.0578 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6338
|
|||
|
|
|||
|
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 | | 0.670842 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.670842 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024482 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024482 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9493
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198672
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023011
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8082 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4353 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2854 % / 1.2793 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9315
|
|||
|
|
|||
|
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 | | 0.682382 |
|
|||
|
| 3 2 | 1 2 | 79 | | -0.682382 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030517 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030517 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9660
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198429
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025018
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.491235
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.491224 13.366880
|
|||
|
|
|||
|
Converged root to diff. 0.000011 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -459.996979811838514
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3669 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6762 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2659 % / 1.0578 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6338
|
|||
|
|
|||
|
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 | | 0.670842 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.670842 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024482 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024482 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9493
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198672
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023011
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.1048825613
|
|||
|
Total MP2 energy: -460.4610480581
|
|||
|
Total CC2 energy: -460.4624010928
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.4331620 | 11.78694 | 95068.078 | 96.89 |
|
|||
|
| ^1A1 | 2 | 0.5089495 | 13.84922 | 111701.497 | 97.30 |
|
|||
|
| ^1A1 | 3 | 0.5522023 | 15.02619 | 121194.390 | 96.36 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.3317894 | 9.02845 | 72819.355 | 99.37 |
|
|||
|
| ^3A1 | 2 | 0.4752120 | 12.93118 | 104296.975 | 99.28 |
|
|||
|
| ^3A1 | 3 | 0.4953158 | 13.47823 | 108709.257 | 99.12 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.2693919 | 7.33053 | 59124.679 | 96.37 |
|
|||
|
| ^1B1 | 2 | 0.4278912 | 11.64351 | 93911.260 | 96.40 |
|
|||
|
| ^1B1 | 3 | 0.4732758 | 12.87849 | 103872.032 | 96.62 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.2476101 | 6.73781 | 54344.140 | 99.03 |
|
|||
|
| ^3B1 | 2 | 0.4078114 | 11.09711 | 89504.266 | 98.99 |
|
|||
|
| ^3B1 | 3 | 0.4644889 | 12.63939 | 101943.529 | 98.93 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.2693919 | 7.33053 | 59124.679 | 96.37 |
|
|||
|
| ^1B2 | 2 | 0.4278912 | 11.64351 | 93911.260 | 96.40 |
|
|||
|
| ^1B2 | 3 | 0.4732758 | 12.87849 | 103872.032 | 96.62 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.2476101 | 6.73781 | 54344.140 | 99.03 |
|
|||
|
| ^3B2 | 2 | 0.4078114 | 11.09711 | 89504.266 | 98.99 |
|
|||
|
| ^3B2 | 3 | 0.4644889 | 12.63939 | 101943.529 | 98.93 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.5089494 | 13.84922 | 111701.490 | 96.80 |
|
|||
|
| ^1A2 | 2 | 0.5117636 | 13.92580 | 112319.121 | 96.96 |
|
|||
|
| ^1A2 | 3 | 0.5511898 | 14.99864 | 120972.183 | 97.14 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.4953152 | 13.47821 | 108709.112 | 99.12 |
|
|||
|
| ^3A2 | 2 | 0.5130448 | 13.96066 | 112600.313 | 98.99 |
|
|||
|
| ^3A2 | 3 | 0.5283353 | 14.37674 | 115956.201 | 99.24 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -460.0292390520
|
|||
|
2 ^1A1 -459.9534516212
|
|||
|
3 ^1A1 -459.9101988176
|
|||
|
1 ^3A1 -460.1306116965
|
|||
|
2 ^3A1 -459.9871891050
|
|||
|
3 ^3A1 -459.9670852661
|
|||
|
1 ^1B1 -460.1930092307
|
|||
|
2 ^1B1 -460.0345099026
|
|||
|
3 ^1B1 -459.9891252868
|
|||
|
1 ^3B1 -460.2147909715
|
|||
|
2 ^3B1 -460.0545896469
|
|||
|
3 ^3B1 -459.9979121954
|
|||
|
1 ^1B2 -460.1930092307
|
|||
|
2 ^1B2 -460.0345099026
|
|||
|
3 ^1B2 -459.9891252868
|
|||
|
1 ^3B2 -460.2147909715
|
|||
|
2 ^3B2 -460.0545896469
|
|||
|
3 ^3B2 -459.9979121954
|
|||
|
1 ^1A2 -459.9534516493
|
|||
|
2 ^1A2 -459.9506375159
|
|||
|
3 ^1A2 -459.9112112675
|
|||
|
1 ^3A2 -459.9670859272
|
|||
|
2 ^3A2 -459.9493563111
|
|||
|
3 ^3A2 -459.9340657602
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.1048825613
|
|||
|
Total RSTAR energy: -460.4624010928
|
|||
|
Total CCSD energy: -460.4764607667
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.4305223 | 11.71511 | 94488.729 | 95.58 |
|
|||
|
| ^1A1 | 2 | 0.5058351 | 13.76447 | 111017.964 | 96.39 |
|
|||
|
| ^1A1 | 3 | 0.5495358 | 14.95363 | 120609.173 | 96.08 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.3290168 | 8.95300 | 72210.837 | 99.17 |
|
|||
|
| ^3A1 | 2 | 0.4732244 | 12.87709 | 103860.746 | 99.11 |
|
|||
|
| ^3A1 | 3 | 0.4928482 | 13.41108 | 108167.683 | 98.94 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.2656798 | 7.22952 | 58309.986 | 94.64 |
|
|||
|
| ^1B1 | 2 | 0.4257648 | 11.58565 | 93444.576 | 95.44 |
|
|||
|
| ^1B1 | 3 | 0.4718275 | 12.83908 | 103554.167 | 95.86 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.2450645 | 6.66855 | 53785.450 | 98.71 |
|
|||
|
| ^3B1 | 2 | 0.4060884 | 11.05023 | 89126.096 | 98.83 |
|
|||
|
| ^3B1 | 3 | 0.4633665 | 12.60884 | 101697.196 | 98.79 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.2656798 | 7.22952 | 58309.986 | 94.64 |
|
|||
|
| ^1B2 | 2 | 0.4257648 | 11.58565 | 93444.576 | 95.44 |
|
|||
|
| ^1B2 | 3 | 0.4718275 | 12.83908 | 103554.167 | 95.86 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.2450645 | 6.66855 | 53785.450 | 98.71 |
|
|||
|
| ^3B2 | 2 | 0.4060884 | 11.05023 | 89126.096 | 98.83 |
|
|||
|
| ^3B2 | 3 | 0.4633665 | 12.60884 | 101697.196 | 98.79 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.5058355 | 13.76448 | 111018.057 | 95.80 |
|
|||
|
| ^1A2 | 2 | 0.5084629 | 13.83598 | 111594.708 | 95.98 |
|
|||
|
| ^1A2 | 3 | 0.5458042 | 14.85209 | 119790.165 | 95.91 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.4928482 | 13.41108 | 108167.677 | 98.94 |
|
|||
|
| ^3A2 | 2 | 0.5092881 | 13.85843 | 111775.812 | 98.75 |
|
|||
|
| ^3A2 | 3 | 0.5244874 | 14.27203 | 115111.678 | 99.00 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -460.0459384368
|
|||
|
2 ^1A1 -459.9706256985
|
|||
|
3 ^1A1 -459.9269249353
|
|||
|
1 ^3A1 -460.1474439815
|
|||
|
2 ^3A1 -460.0032363840
|
|||
|
3 ^3A1 -459.9836125327
|
|||
|
1 ^1B1 -460.2107809211
|
|||
|
2 ^1B1 -460.0506959463
|
|||
|
3 ^1B1 -460.0046332621
|
|||
|
1 ^3B1 -460.2313962208
|
|||
|
2 ^3B1 -460.0703723918
|
|||
|
3 ^3B1 -460.0130942437
|
|||
|
1 ^1B2 -460.2107809211
|
|||
|
2 ^1B2 -460.0506959463
|
|||
|
3 ^1B2 -460.0046332621
|
|||
|
1 ^3B2 -460.2313962208
|
|||
|
2 ^3B2 -460.0703723918
|
|||
|
3 ^3B2 -460.0130942437
|
|||
|
1 ^1A2 -459.9706252763
|
|||
|
2 ^1A2 -459.9679978593
|
|||
|
3 ^1A2 -459.9306566084
|
|||
|
1 ^3A2 -459.9836125611
|
|||
|
2 ^3A2 -459.9671726906
|
|||
|
3 ^3A2 -459.9519733669
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.1048825613
|
|||
|
Total RSTAR energy: -460.4764607667
|
|||
|
Total CC3 energy: -460.4882036203
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.4278523 | 11.64245 | 93902.723 | 94.62 |
|
|||
|
| ^1A1 | 2 | 0.5036510 | 13.70504 | 110538.615 | 95.60 |
|
|||
|
| ^1A1 | 3 | 0.5480578 | 14.91341 | 120284.793 | 95.26 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.3291602 | 8.95690 | 72242.303 | 99.01 |
|
|||
|
| ^3A1 | 2 | 0.4722897 | 12.85166 | 103655.608 | 98.91 |
|
|||
|
| ^3A1 | 3 | 0.4912466 | 13.36750 | 107816.160 | 98.68 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.2620428 | 7.13055 | 57511.754 | 93.40 |
|
|||
|
| ^1B1 | 2 | 0.4230838 | 11.51270 | 92856.164 | 94.33 |
|
|||
|
| ^1B1 | 3 | 0.4691335 | 12.76577 | 102962.904 | 94.82 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.2427717 | 6.60615 | 53282.237 | 98.41 |
|
|||
|
| ^3B1 | 2 | 0.4043672 | 11.00339 | 88748.334 | 98.52 |
|
|||
|
| ^3B1 | 3 | 0.4610992 | 12.54715 | 101199.569 | 98.43 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.2620428 | 7.13055 | 57511.754 | 93.40 |
|
|||
|
| ^1B2 | 2 | 0.4230838 | 11.51270 | 92856.164 | 94.33 |
|
|||
|
| ^1B2 | 3 | 0.4691335 | 12.76577 | 102962.904 | 94.82 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.2427717 | 6.60615 | 53282.237 | 98.41 |
|
|||
|
| ^3B2 | 2 | 0.4043672 | 11.00339 | 88748.334 | 98.52 |
|
|||
|
| ^3B2 | 3 | 0.4610992 | 12.54715 | 101199.569 | 98.43 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.5036487 | 13.70498 | 110538.114 | 94.86 |
|
|||
|
| ^1A2 | 2 | 0.5063049 | 13.77726 | 111121.078 | 95.04 |
|
|||
|
| ^1A2 | 3 | 0.5443289 | 14.81194 | 119466.376 | 95.10 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.4912238 | 13.36688 | 107811.163 | 98.68 |
|
|||
|
| ^3A2 | 2 | 0.5074428 | 13.80822 | 111370.828 | 98.44 |
|
|||
|
| ^3A2 | 3 | 0.5236824 | 14.25012 | 114935.009 | 98.79 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -460.0603513311
|
|||
|
2 ^1A1 -459.9845526262
|
|||
|
3 ^1A1 -459.9401457715
|
|||
|
1 ^3A1 -460.1590434635
|
|||
|
2 ^3A1 -460.0159139173
|
|||
|
3 ^3A1 -459.9969570458
|
|||
|
1 ^1B1 -460.2261607864
|
|||
|
2 ^1B1 -460.0651198035
|
|||
|
3 ^1B1 -460.0190701078
|
|||
|
1 ^3B1 -460.2454318843
|
|||
|
2 ^3B1 -460.0838364540
|
|||
|
3 ^3B1 -460.0271044500
|
|||
|
1 ^1B2 -460.2261607864
|
|||
|
2 ^1B2 -460.0651198035
|
|||
|
3 ^1B2 -460.0190701078
|
|||
|
1 ^3B2 -460.2454318844
|
|||
|
2 ^3B2 -460.0838364540
|
|||
|
3 ^3B2 -460.0271044500
|
|||
|
1 ^1A2 -459.9845549116
|
|||
|
2 ^1A2 -459.9818987308
|
|||
|
3 ^1A2 -459.9438747553
|
|||
|
1 ^3A2 -459.9969798118
|
|||
|
2 ^3A2 -459.9807607857
|
|||
|
3 ^3A2 -459.9645211836
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 45699.654 11894.648
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 22:33:21 2020
|
|||
|
Host name : nazare070.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 12 hours 41 minutes 43 seconds
|
|||
|
Total wall time used in DALTON: 3 hours 18 minutes 16 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 22:33:21 2020
|
|||
|
Host name : nazare070.cluster
|