8498 lines
348 KiB
Plaintext
8498 lines
348 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 Oct 9 15:41:42 2019
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Host name : nazare078.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ
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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-pVTZ
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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=5.0 Atoms=1
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B 0.0000000 0.0000000000 0.000
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Charge=9.0 Atoms=1
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F 0.00000000 0.0000000000 2.200
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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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: 5.00000
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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 = 5 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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Atomic type no. 2
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--------------------
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Nuclear charge: 9.00000
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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 = 9 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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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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9 : 0.00000000 0.00000000 0.80714165 Isotope 1
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5 : 0.00000000 0.00000000 -1.39285835 Isotope 1
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The following elements were found: X Y
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|
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SYMGRP: Point group information
|
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-------------------------------
|
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@ Full point group is: C(oo,v)
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@ Represented as: C2v
|
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|
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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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|
---------------
|
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|
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|
B 11.009305
|
|||
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F 18.998403
|
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|
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Total mass: 30.007708 amu
|
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Natural abundance: 80.100 %
|
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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-pVTZ" 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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B 1 5.0000 47 35 [10s5p2d1f|4s3p2d1f]
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F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
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----------------------------------------------------------------------
|
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|
total: 2 14.0000 94 70
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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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|
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|
|||
|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.3928583483
|
|||
|
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8071416517
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 2 2 2 0
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 B z 3
|
|||
|
2 F z 6
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
3 B x 1
|
|||
|
4 F x 4
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
5 B y 2
|
|||
|
6 F y 5
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
B F
|
|||
|
------ ------
|
|||
|
B : 0.000000
|
|||
|
F : 1.164190 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
|
|||
|
between atoms 2 and 1, "F " and "B ".
|
|||
|
|
|||
|
Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: F B 1.164190
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 9.446954 0.000000 1.000000 0.000000
|
|||
|
IC 9.446954 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 53496.50 MHz ( 1.784451 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 20.454545454545 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 32 16 16 6
|
|||
|
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 B s 1
|
|||
|
2 B s 2
|
|||
|
3 B s 3
|
|||
|
4 B s 4
|
|||
|
5 B pz 7
|
|||
|
6 B pz 10
|
|||
|
7 B pz 13
|
|||
|
8 B dxx 14
|
|||
|
9 B dyy 17
|
|||
|
10 B dzz 19
|
|||
|
11 B dxx 20
|
|||
|
12 B dyy 23
|
|||
|
13 B dzz 25
|
|||
|
14 B fxxz 28
|
|||
|
15 B fyyz 33
|
|||
|
16 B fzzz 35
|
|||
|
17 F s 36
|
|||
|
18 F s 37
|
|||
|
19 F s 38
|
|||
|
20 F s 39
|
|||
|
21 F pz 42
|
|||
|
22 F pz 45
|
|||
|
23 F pz 48
|
|||
|
24 F dxx 49
|
|||
|
25 F dyy 52
|
|||
|
26 F dzz 54
|
|||
|
27 F dxx 55
|
|||
|
28 F dyy 58
|
|||
|
29 F dzz 60
|
|||
|
30 F fxxz 63
|
|||
|
31 F fyyz 68
|
|||
|
32 F fzzz 70
|
|||
|
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
33 B px 5
|
|||
|
34 B px 8
|
|||
|
35 B px 11
|
|||
|
36 B dxz 16
|
|||
|
37 B dxz 22
|
|||
|
38 B fxxx 26
|
|||
|
39 B fxyy 29
|
|||
|
40 B fxzz 31
|
|||
|
41 F px 40
|
|||
|
42 F px 43
|
|||
|
43 F px 46
|
|||
|
44 F dxz 51
|
|||
|
45 F dxz 57
|
|||
|
46 F fxxx 61
|
|||
|
47 F fxyy 64
|
|||
|
48 F fxzz 66
|
|||
|
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
49 B py 6
|
|||
|
50 B py 9
|
|||
|
51 B py 12
|
|||
|
52 B dyz 18
|
|||
|
53 B dyz 24
|
|||
|
54 B fxxy 27
|
|||
|
55 B fyyy 32
|
|||
|
56 B fyzz 34
|
|||
|
57 F py 41
|
|||
|
58 F py 44
|
|||
|
59 F py 47
|
|||
|
60 F dyz 53
|
|||
|
61 F dyz 59
|
|||
|
62 F fxxy 62
|
|||
|
63 F fyyy 67
|
|||
|
64 F fyzz 69
|
|||
|
|
|||
|
|
|||
|
Symmetry A2 ( 4)
|
|||
|
|
|||
|
65 B dxy 15
|
|||
|
66 B dxy 21
|
|||
|
67 B fxyz 30
|
|||
|
68 F dxy 50
|
|||
|
69 F dxy 56
|
|||
|
70 F fxyz 65
|
|||
|
|
|||
|
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
|||
|
|
|||
|
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| Starting in Integral Section (HERMIT) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***************************************************************************************
|
|||
|
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
|||
|
***************************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*************************************************************************
|
|||
|
****************** Output from HERMIT input processing ******************
|
|||
|
*************************************************************************
|
|||
|
|
|||
|
|
|||
|
Default print level: 1
|
|||
|
|
|||
|
* Nuclear model: Point charge
|
|||
|
|
|||
|
Calculation of one- and two-electron Hamiltonian integrals.
|
|||
|
|
|||
|
The following one-electron property integrals are calculated as requested:
|
|||
|
- overlap integrals
|
|||
|
- dipole length integrals
|
|||
|
- Geometrical derivatives of overlap integrals
|
|||
|
- Geometrical derivatives of one-electron Hamiltonian integrals
|
|||
|
|
|||
|
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
|
|||
|
|
|||
|
************************************************************************
|
|||
|
************************** Output from HERINT **************************
|
|||
|
************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Nuclear contribution to dipole moments
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
au Debye C m (/(10**-30)
|
|||
|
|
|||
|
z 0.29998312 0.76248100 2.54336284
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
|
|||
|
HERMIT - Megabytes written: 8.677
|
|||
|
|
|||
|
Time used in TWOINT is 0.64 seconds
|
|||
|
Total CPU time used in HERMIT: 0.68 seconds
|
|||
|
Total wall time used in HERMIT: 0.17 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: 6 2 2 0
|
|||
|
|
|||
|
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
|
|||
|
-26.385446 -7.710694 -1.752730 -0.796291 -0.383444
|
|||
|
-0.156495
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 2
|
|||
|
-0.779080 -0.260820
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 3
|
|||
|
-0.779080 -0.260820
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 15:41:42 2019
|
|||
|
Host name : nazare078.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 14
|
|||
|
@ 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 70 | 32 16 16 6
|
|||
|
@ Number of basis functions 70 | 32 16 16 6
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 7 | 5 1 1 0
|
|||
|
|
|||
|
Maximum number of Fock iterations 0
|
|||
|
Maximum number of DIIS iterations 60
|
|||
|
Maximum number of QC-SCF iterations 60
|
|||
|
Threshold for SCF convergence 1.00D-06
|
|||
|
|
|||
|
|
|||
|
Changes of defaults for CC:
|
|||
|
---------------------------
|
|||
|
|
|||
|
|
|||
|
-Iterative triple excitations included
|
|||
|
-Excitation energies calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***********************************************
|
|||
|
***** DIIS acceleration of SCF iterations *****
|
|||
|
***********************************************
|
|||
|
|
|||
|
C1-DIIS algorithm; max error vectors = 8
|
|||
|
|
|||
|
Automatic occupation of symmetries with 14 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 0.22 seconds
|
|||
|
WALL time used in FORMSUP is 0.04 seconds
|
|||
|
@ 1 -123.922039420 2.03D+00 -1.24D+02 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.997061
|
|||
|
@ MULPOP B 0.40; F -0.40;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -124.133215054 4.36D-01 -2.11D-01 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.996349
|
|||
|
@ MULPOP B 0.04; F -0.04;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -124.146197323 1.06D-01 -1.30D-02 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.998591
|
|||
|
@ MULPOP B 0.02; F -0.02;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -124.147476451 3.82D-02 -1.28D-03 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.997859
|
|||
|
@ MULPOP B 0.02; F -0.02;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -124.147576371 1.41D-02 -9.99D-05 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.998368
|
|||
|
@ MULPOP B 0.02; F -0.02;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -124.147588082 2.39D-03 -1.17D-05 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.998199
|
|||
|
@ MULPOP B 0.02; F -0.02;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -124.147588435 2.11D-04 -3.53D-07 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.998220
|
|||
|
@ MULPOP B 0.02; F -0.02;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -124.147588441 3.73D-05 -5.88D-09 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.998219
|
|||
|
@ MULPOP B 0.02; F -0.02;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -124.147588441 4.93D-06 -2.36D-10 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.998219
|
|||
|
@ MULPOP B 0.02; F -0.02;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 10 -124.147588441 7.76D-07 -4.66D-12 5 1 1 0
|
|||
|
|
|||
|
@ *** DIIS converged in 10 iterations !
|
|||
|
@ Converged SCF energy, gradient: -124.147588441126 7.76D-07
|
|||
|
- total time used in SIRFCK : 0.00 seconds
|
|||
|
|
|||
|
|
|||
|
*** SCF orbital energy analysis ***
|
|||
|
|
|||
|
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
|||
|
|
|||
|
Number of electrons : 14
|
|||
|
Orbital occupations : 5 1 1 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 A1 -26.40227515 -7.68385892 -1.75550604 -0.89640011 -0.39204170
|
|||
|
0.16677275 0.22837031 0.53662856 0.54107561 0.75686448
|
|||
|
0.85114867 1.00484527 1.22274562 1.75437848 1.91276558
|
|||
|
2.04061804 2.09315826 2.37735835 2.62416011 3.22293763
|
|||
|
3.36071240 3.63448758 4.72598339 6.27790495 7.42313372
|
|||
|
|
|||
|
2 B1 -0.78513172 0.10369344 0.32153628 0.67615112 0.97070930
|
|||
|
1.19523093 1.91393521 1.96763697 2.21826306 2.46166720
|
|||
|
3.30968913 4.43284429 7.28758351 7.55466933 9.06505043
|
|||
|
9.65187404
|
|||
|
|
|||
|
3 B2 -0.78513172 0.10369344 0.32153628 0.67615112 0.97070930
|
|||
|
1.19523093 1.91393521 1.96763697 2.21826306 2.46166720
|
|||
|
3.30968913 4.43284429 7.28758351 7.55466933 9.06505043
|
|||
|
9.65187404
|
|||
|
|
|||
|
4 A2 0.54107561 1.75437848 2.04061804 2.62416011 7.42313372
|
|||
|
8.90823794
|
|||
|
|
|||
|
E(LUMO) : 0.10369344 au (symmetry 2)
|
|||
|
- E(HOMO) : -0.39204170 au (symmetry 1)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.49573515 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.385 0.078
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -124.147588441126
|
|||
|
@ Nuclear repulsion: 20.454545454545
|
|||
|
@ Electronic energy: -144.602133895672
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000776065
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 15:41:42 2019
|
|||
|
Host name : nazare078.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 9Oct19 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (A1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 B :s 0.0013 0.9989 -0.0323 0.0264 0.0020 0.0033 -0.0489
|
|||
|
2 B :s 0.0049 0.0014 0.2212 -0.3932 0.7565 -0.0654 0.1794
|
|||
|
3 B :s -0.0000 0.0047 -0.0064 -0.0045 -0.0258 -0.6165 0.8526
|
|||
|
4 B :s -0.0024 -0.0055 -0.0702 0.1601 0.2344 2.9235 -3.5700
|
|||
|
5 B :pz -0.0003 0.0182 0.2794 -0.4312 -0.5810 0.3653 -0.0372
|
|||
|
6 B :pz 0.0042 -0.0096 -0.0896 0.1302 0.0624 -0.5489 -0.9012
|
|||
|
7 B :pz 0.0003 -0.0061 -0.0965 0.1687 0.1120 0.9744 0.9989
|
|||
|
8 B :dxx -0.0001 -0.0007 -0.0112 0.0121 0.0067 -0.0767 0.1324
|
|||
|
9 B :dyy -0.0001 -0.0007 -0.0112 0.0121 0.0067 -0.0767 0.1324
|
|||
|
10 B :dzz 0.0001 0.0025 0.0178 -0.0208 -0.0162 -0.1028 0.0696
|
|||
|
11 B :dxx 0.0001 0.0011 -0.0112 0.0091 -0.0042 -0.4651 0.6797
|
|||
|
12 B :dyy 0.0001 0.0011 -0.0112 0.0091 -0.0042 -0.4651 0.6797
|
|||
|
13 B :dzz 0.0010 0.0019 0.0055 -0.0109 -0.0292 -0.4272 0.6465
|
|||
|
14 B :fxxz -0.0002 -0.0002 -0.0014 -0.0004 0.0014 0.0445 0.0613
|
|||
|
15 B :fyyz -0.0002 -0.0002 -0.0014 -0.0004 0.0014 0.0445 0.0613
|
|||
|
16 B :fzzz -0.0001 0.0008 0.0060 -0.0067 -0.0016 0.0435 0.0427
|
|||
|
17 F :s 0.9945 0.0000 -0.0063 0.0012 -0.0048 -0.0207 -0.0021
|
|||
|
18 F :s -0.0184 0.0046 0.9225 0.2489 -0.1192 -0.2707 -0.0797
|
|||
|
19 F :s 0.0072 -0.0017 0.0018 -0.0009 0.0005 0.0868 0.0365
|
|||
|
20 F :s -0.0053 -0.0030 -0.1170 0.2020 0.0007 -0.7344 -0.0786
|
|||
|
21 F :pz -0.0023 -0.0063 -0.1371 0.8927 0.1757 -0.0671 0.1136
|
|||
|
22 F :pz 0.0011 0.0098 0.0106 -0.0243 -0.0062 0.0627 -0.1150
|
|||
|
23 F :pz 0.0025 0.0024 0.0468 -0.0929 -0.0099 -0.0891 -0.1308
|
|||
|
27 F :dxx 0.0031 -0.0008 0.0021 0.0012 0.0019 0.0642 0.0238
|
|||
|
28 F :dyy 0.0031 -0.0008 0.0021 0.0012 0.0019 0.0642 0.0238
|
|||
|
29 F :dzz 0.0029 -0.0017 0.0113 -0.0155 -0.0009 0.0782 0.0459
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13 14
|
|||
|
1 B :s 0.1687 -0.0000 -0.1042 0.4245 -0.1449 -0.1034 -0.0000
|
|||
|
2 B :s 0.6916 -0.0000 -1.0216 2.3371 -0.9608 -0.7830 -0.0000
|
|||
|
3 B :s -0.3764 0.0000 1.9204 -0.0052 0.7198 0.0609 0.0000
|
|||
|
4 B :s 1.1098 0.0000 -3.9584 -0.7149 -1.4003 -0.2576 -0.0000
|
|||
|
5 B :pz 0.1088 -0.0000 -0.0102 0.5336 2.0328 -2.6532 -0.0000
|
|||
|
6 B :pz -1.1899 0.0000 3.1240 0.8131 -4.2211 2.9912 0.0000
|
|||
|
7 B :pz 0.7465 -0.0000 -0.1753 -0.9516 -0.4151 0.1064 0.0000
|
|||
|
8 B :dxx -0.0564 0.0247 0.2542 0.0139 0.0719 -0.0713 0.1288
|
|||
|
9 B :dyy -0.0564 -0.0247 0.2542 0.0139 0.0719 -0.0713 -0.1288
|
|||
|
10 B :dzz -0.0464 -0.0000 0.3577 -0.0175 0.0036 0.2325 -0.0000
|
|||
|
11 B :dxx -0.5868 -0.5108 1.1131 -0.2748 0.7311 0.2345 -0.1246
|
|||
|
12 B :dyy -0.5868 0.5108 1.1131 -0.2748 0.7311 0.2345 0.1246
|
|||
|
13 B :dzz 0.3036 -0.0000 2.3650 -0.2575 -0.1718 -0.4196 0.0000
|
|||
|
14 B :fxxz 0.0813 -0.0150 -0.1292 0.0033 0.3318 -0.2688 0.3787
|
|||
|
15 B :fyyz 0.0813 0.0150 -0.1292 0.0033 0.3318 -0.2688 -0.3787
|
|||
|
16 B :fzzz 0.1360 -0.0000 -0.0408 -0.0230 0.2346 -0.2166 -0.0000
|
|||
|
17 F :s 0.0056 0.0000 0.0505 0.0240 0.0399 0.0049 0.0000
|
|||
|
18 F :s 0.1171 0.0000 -0.0810 -0.2991 0.2401 0.0644 0.0000
|
|||
|
19 F :s 0.0414 -0.0000 -0.0245 -0.3663 0.2511 -0.4010 -0.0000
|
|||
|
20 F :s -1.0675 0.0000 -3.5279 1.0536 0.0095 2.6753 -0.0000
|
|||
|
21 F :pz -0.3231 0.0000 -0.1112 0.1414 0.0226 -0.6383 -0.0000
|
|||
|
22 F :pz -0.0290 -0.0000 0.1599 -0.5090 -1.2103 -0.1727 -0.0000
|
|||
|
23 F :pz 0.1685 -0.0000 1.1909 1.4038 1.2098 0.5354 0.0000
|
|||
|
24 F :dxx 0.0031 -0.0034 -0.0074 -0.0417 0.0142 -0.0345 0.0039
|
|||
|
25 F :dyy 0.0031 0.0034 -0.0074 -0.0417 0.0142 -0.0345 -0.0039
|
|||
|
26 F :dzz 0.0019 -0.0000 -0.0058 -0.0248 0.0222 -0.0329 -0.0000
|
|||
|
27 F :dxx 0.0274 -0.0096 0.0217 -0.2646 0.1716 -0.2448 0.1929
|
|||
|
28 F :dyy 0.0274 0.0096 0.0217 -0.2646 0.1716 -0.2448 -0.1929
|
|||
|
29 F :dzz 0.0571 -0.0000 -0.0992 -0.2639 0.3014 -0.4778 0.0000
|
|||
|
30 F :fxxz 0.0086 0.0005 -0.0117 0.0326 0.0844 0.0007 0.0011
|
|||
|
31 F :fyyz 0.0086 -0.0005 -0.0117 0.0326 0.0844 0.0007 -0.0011
|
|||
|
32 F :fzzz -0.0001 -0.0000 0.0012 0.0368 0.0672 0.0200 -0.0000
|
|||
|
|
|||
|
Orbital 15
|
|||
|
1 B :s 0.2555
|
|||
|
2 B :s 0.3982
|
|||
|
3 B :s -3.7667
|
|||
|
4 B :s 3.0939
|
|||
|
5 B :pz 2.2144
|
|||
|
6 B :pz -8.4157
|
|||
|
7 B :pz -0.6668
|
|||
|
8 B :dxx -0.4507
|
|||
|
9 B :dyy -0.4507
|
|||
|
10 B :dzz -0.8175
|
|||
|
11 B :dxx -1.1332
|
|||
|
12 B :dyy -1.1332
|
|||
|
13 B :dzz -2.7840
|
|||
|
14 B :fxxz 0.2275
|
|||
|
15 B :fyyz 0.2275
|
|||
|
16 B :fzzz 0.1295
|
|||
|
17 F :s -0.3768
|
|||
|
18 F :s -1.5935
|
|||
|
19 F :s -0.9470
|
|||
|
20 F :s 13.3547
|
|||
|
21 F :pz 0.1680
|
|||
|
22 F :pz -0.4930
|
|||
|
23 F :pz -3.4101
|
|||
|
24 F :dxx -0.0433
|
|||
|
25 F :dyy -0.0433
|
|||
|
26 F :dzz -0.0660
|
|||
|
27 F :dxx -0.7721
|
|||
|
28 F :dyy -0.7721
|
|||
|
29 F :dzz -0.6343
|
|||
|
30 F :fxxz 0.0406
|
|||
|
31 F :fyyz 0.0406
|
|||
|
32 F :fzzz 0.0158
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 B :px -0.2892 -0.6668 0.3023 -0.0918 -0.7688 4.6053 0.0000
|
|||
|
2 B :px 0.0876 0.4268 1.8264 -0.4583 0.7303 -7.2561 -0.0000
|
|||
|
3 B :px 0.0791 -0.7117 -1.2738 -0.0259 -0.3599 -0.7477 0.0000
|
|||
|
4 B :dxz -0.0389 0.0078 0.0231 0.0545 -0.1300 -0.0065 -0.0000
|
|||
|
5 B :dxz -0.0204 -0.0075 -0.0891 -1.4100 -0.7887 -0.4379 -0.0000
|
|||
|
6 B :fxxx -0.0007 -0.0339 -0.1146 0.0213 -0.0745 0.4913 -0.2040
|
|||
|
7 B :fxyy -0.0007 -0.0339 -0.1146 0.0213 -0.0745 0.4913 0.6121
|
|||
|
8 B :fxzz -0.0137 -0.0312 -0.1220 -0.0309 -0.1917 0.4666 0.0000
|
|||
|
9 F :px -0.9170 0.3199 -0.1534 0.2996 -0.2060 -0.0866 0.0000
|
|||
|
10 F :px -0.0093 -0.0591 0.0043 0.1753 -1.1691 -0.2964 -0.0000
|
|||
|
11 F :px 0.0173 0.1613 -0.0890 0.5902 2.2344 0.9312 0.0000
|
|||
|
12 F :dxz 0.0055 0.0025 -0.0068 0.0123 0.0216 0.0054 -0.0000
|
|||
|
13 F :dxz 0.0204 0.0041 -0.0269 -0.0334 -0.0198 -0.0592 -0.0000
|
|||
|
14 F :fxxx 0.0006 0.0048 -0.0002 -0.0120 0.0791 0.0153 -0.0015
|
|||
|
15 F :fxyy 0.0006 0.0048 -0.0002 -0.0120 0.0791 0.0153 0.0044
|
|||
|
16 F :fxzz -0.0026 0.0048 0.0001 -0.0116 0.0832 0.0272 -0.0000
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 B :px 0.3658 -0.4503 -0.2960 0.5069
|
|||
|
2 B :px -0.3482 0.6443 5.5998 -0.1674
|
|||
|
3 B :px 0.0224 0.2139 -0.6096 0.0342
|
|||
|
4 B :dxz -0.9479 -0.1900 -0.0208 0.8853
|
|||
|
5 B :dxz 0.8485 0.6565 0.2088 0.5661
|
|||
|
6 B :fxxx 0.0666 -0.1755 -0.8691 -0.0068
|
|||
|
7 B :fxyy 0.0666 -0.1755 -0.8691 -0.0068
|
|||
|
8 B :fxzz 0.0867 0.7961 -0.7504 0.6819
|
|||
|
9 F :px 0.3483 0.0333 0.0877 -1.2099
|
|||
|
10 F :px 0.0698 -0.7740 0.0188 1.5051
|
|||
|
11 F :px -0.8289 -0.5939 -0.3830 -1.1011
|
|||
|
12 F :dxz 0.0142 -0.0328 0.0008 -0.0071
|
|||
|
13 F :dxz 0.3870 0.0108 0.0639 1.3916
|
|||
|
14 F :fxxx -0.0006 0.0479 0.0029 -0.1218
|
|||
|
15 F :fxyy -0.0006 0.0479 0.0029 -0.1218
|
|||
|
16 F :fxzz 0.0040 0.0193 0.0047 -0.1285
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 B :py -0.2892 -0.6668 0.3023 -0.0918 -0.7688 4.6053 0.0000
|
|||
|
2 B :py 0.0876 0.4268 1.8264 -0.4583 0.7303 -7.2561 -0.0000
|
|||
|
3 B :py 0.0791 -0.7117 -1.2738 -0.0259 -0.3599 -0.7477 -0.0000
|
|||
|
4 B :dyz -0.0389 0.0078 0.0231 0.0545 -0.1300 -0.0065 0.0000
|
|||
|
5 B :dyz -0.0204 -0.0075 -0.0891 -1.4100 -0.7887 -0.4379 -0.0000
|
|||
|
6 B :fxxy -0.0007 -0.0339 -0.1146 0.0213 -0.0745 0.4913 0.6121
|
|||
|
7 B :fyyy -0.0007 -0.0339 -0.1146 0.0213 -0.0745 0.4913 -0.2040
|
|||
|
8 B :fyzz -0.0137 -0.0312 -0.1220 -0.0309 -0.1917 0.4666 0.0000
|
|||
|
9 F :py -0.9170 0.3199 -0.1534 0.2996 -0.2060 -0.0866 0.0000
|
|||
|
10 F :py -0.0093 -0.0591 0.0043 0.1753 -1.1691 -0.2964 -0.0000
|
|||
|
11 F :py 0.0173 0.1613 -0.0890 0.5902 2.2344 0.9312 0.0000
|
|||
|
12 F :dyz 0.0055 0.0025 -0.0068 0.0123 0.0216 0.0054 -0.0000
|
|||
|
13 F :dyz 0.0204 0.0041 -0.0269 -0.0334 -0.0198 -0.0592 -0.0000
|
|||
|
14 F :fxxy 0.0006 0.0048 -0.0002 -0.0120 0.0791 0.0153 0.0044
|
|||
|
15 F :fyyy 0.0006 0.0048 -0.0002 -0.0120 0.0791 0.0153 -0.0015
|
|||
|
16 F :fyzz -0.0026 0.0048 0.0001 -0.0116 0.0832 0.0272 0.0000
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 B :py 0.3658 -0.4503 -0.2960 0.5069
|
|||
|
2 B :py -0.3482 0.6443 5.5998 -0.1674
|
|||
|
3 B :py 0.0224 0.2139 -0.6096 0.0342
|
|||
|
4 B :dyz -0.9479 -0.1900 -0.0208 0.8853
|
|||
|
5 B :dyz 0.8485 0.6565 0.2088 0.5661
|
|||
|
6 B :fxxy 0.0666 -0.1755 -0.8691 -0.0068
|
|||
|
7 B :fyyy 0.0666 -0.1755 -0.8691 -0.0068
|
|||
|
8 B :fyzz 0.0867 0.7961 -0.7504 0.6819
|
|||
|
9 F :py 0.3483 0.0333 0.0877 -1.2099
|
|||
|
10 F :py 0.0698 -0.7740 0.0188 1.5051
|
|||
|
11 F :py -0.8289 -0.5939 -0.3830 -1.1011
|
|||
|
12 F :dyz 0.0142 -0.0328 0.0008 -0.0071
|
|||
|
13 F :dyz 0.3870 0.0108 0.0639 1.3916
|
|||
|
14 F :fxxy -0.0006 0.0479 0.0029 -0.1218
|
|||
|
15 F :fyyy -0.0006 0.0479 0.0029 -0.1218
|
|||
|
16 F :fyzz 0.0040 0.0193 0.0047 -0.1285
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6
|
|||
|
1 B :dxy 0.0495 -0.2575 1.1503 -0.2179 0.1207 0.0483
|
|||
|
2 B :dxy -1.0216 0.2492 -0.5925 -0.0927 -0.0188 0.0691
|
|||
|
3 B :fxyz -0.0300 -0.7575 -0.2774 -0.7268 0.1787 0.1619
|
|||
|
4 F :dxy -0.0067 -0.0078 -0.0020 -0.0075 -0.1290 1.1666
|
|||
|
5 F :dxy -0.0192 -0.3858 0.0317 1.0401 -0.0234 -0.6737
|
|||
|
6 F :fxyz 0.0010 -0.0023 -0.0134 0.0058 1.0110 0.1420
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.43 seconds
|
|||
|
Total wall time used in SIRIUS : 0.09 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 15:41:42 2019
|
|||
|
Host name : nazare078.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 : 165
|
|||
|
Number of t2 amplitudes : 27297
|
|||
|
Total number of amplitudes in ccsd : 27462
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -124.4967023348081341
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -124.4965220095631651
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -124.5001605345038627
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -124.5012250832886735
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -124.5011160218153066
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -124.5011142949152259
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -124.5011225692000210
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -124.5011229956770649
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -124.5011228496479845
|
|||
|
Iter. 9: Coupled cluster CC2 energy : -124.5011228610980254
|
|||
|
Iter. 10: Coupled cluster CC2 energy : -124.5011228756230537
|
|||
|
Iter. 11: Coupled cluster CC2 energy : -124.5011228776926089
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -124.501122877693
|
|||
|
Final 2-norm of the CC vector function: 1.40452165D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -124.1475884411
|
|||
|
|
|||
|
Total MP2 energy: -124.4967023348
|
|||
|
|
|||
|
Total CC2 energy: -124.5011228777
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 27462
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.109
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.110
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.136
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3458138288 9.4100729619
|
|||
|
2 0.4096927605 11.1483071141
|
|||
|
3 0.5015309132 13.6473503735
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -124.155309048843151
|
|||
|
@@ 1 2 -124.091430117187514
|
|||
|
@@ 1 3 -123.999591964447234
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.4101 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3165 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6835 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0221
|
|||
|
|
|||
|
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 | 109 | | 0.959851 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.070624 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.059909 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.037697 |
|
|||
|
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.042052 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.036419 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.036419 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9673
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197298
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032763
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1483 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6484 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.3516 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4439
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 110 | | 0.960976 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.041609 |
|
|||
|
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.080070 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.050220 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.050222 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9678
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197634
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030670
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6474 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0610 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9390 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3871
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 136 | | 0.639506 |
|
|||
|
| 2 2 | 2 1 | 137 | | -0.246948 |
|
|||
|
| 3 3 | 1 1 | 151 | | -0.639493 |
|
|||
|
| 3 3 | 2 1 | 152 | | 0.246961 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.066105 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.055296 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.066100 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.055299 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9771
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194998
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044448
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 54759
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.109
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.110
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.136
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3089038571 8.4057015383
|
|||
|
2 0.3554450424 9.6721516136
|
|||
|
3 0.4702026802 12.7948657870
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -124.192219020634695
|
|||
|
@@ 1 2 -124.145677835317898
|
|||
|
@@ 1 3 -124.030920197511307
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.4057 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4379 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1324 % / 0.4297 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.3000
|
|||
|
|
|||
|
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 | 109 | | 0.959047 |
|
|||
|
| 1 1 | 3 5 | 111 | | -0.247488 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.027784 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.025918 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.015943 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.015942 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199437
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014995
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.6722 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6718 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0543 % / 0.2740 %
|
|||
|
|
|||
|
||T1||/||T2|| : 17.4256
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 110 | | 0.982047 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.023241 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.013257 |
|
|||
|
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.016624 |
|
|||
|
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.011965 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.011542 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.011541 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199671
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.011458
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.7949 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4750 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7268 % / 0.7982 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0358
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 136 | | 0.637382 |
|
|||
|
| 2 2 | 2 1 | 137 | | -0.262954 |
|
|||
|
| 3 3 | 1 1 | 151 | | 0.637628 |
|
|||
|
| 3 3 | 2 1 | 152 | | -0.263042 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.047246 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9764
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198469
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024698
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 24408
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 61
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 62
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 76
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2505597883 6.8180786658
|
|||
|
2 0.4308300907 11.7234831272
|
|||
|
3 0.5984723794 16.2852618549
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -124.250563089437492
|
|||
|
@@ 2 2 -124.070292786995623
|
|||
|
@@ 2 3 -123.902650498292175
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8181 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1930 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8070 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8844
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 61 | | 0.946791 |
|
|||
|
| 2 1 | 2 5 | 62 | | -0.246484 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.056252 |
|
|||
|
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.062456 |
|
|||
|
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.036893 |
|
|||
|
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.045109 |
|
|||
|
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.045109 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197173
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033508
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.7235 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9332 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0668 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6220
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 61 | | 0.251912 |
|
|||
|
| 2 1 | 2 5 | 62 | | 0.941358 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.062933 |
|
|||
|
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.106389 |
|
|||
|
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.037187 |
|
|||
|
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.042970 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196909
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035025
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.2853 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.1227 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.8773 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0018
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 76 | | -0.224936 |
|
|||
|
| 2 1 | 1 4 | 46 | | -0.879150 |
|
|||
|
| 2 1 | 2 4 | 47 | | 0.312406 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | 0.049494 |
|
|||
|
| 2 1 1 1 | 2 16 5 3 | 62 70 | 7514 | 0.054662 |
|
|||
|
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.087181 |
|
|||
|
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.077800 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9696
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194034
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048486
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 48708
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 61
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 62
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 76
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1408381313 3.8324005017
|
|||
|
2 0.4099784729 11.1560817447
|
|||
|
3 0.5766677421 15.6919274907
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -124.360284746412574
|
|||
|
@@ 2 2 -124.091144404761806
|
|||
|
@@ 2 3 -123.924455135630652
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.8324 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.7027 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0631 % / 0.2342 %
|
|||
|
|
|||
|
||T1||/||T2|| : 18.3131
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 61 | | 0.896782 |
|
|||
|
| 2 1 | 2 5 | 62 | | -0.433202 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.014188 |
|
|||
|
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.015467 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9962
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199702
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.010905
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1561 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4895 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0848 % / 0.4257 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.9599
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 61 | | 0.429034 |
|
|||
|
| 2 1 | 2 5 | 62 | | 0.893207 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.015323 |
|
|||
|
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.024415 |
|
|||
|
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.025083 |
|
|||
|
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.018820 |
|
|||
|
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.016668 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9920
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199489
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014290
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6919 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0269 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6293 % / 1.3438 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0486
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 46 | | -0.902297 |
|
|||
|
| 2 1 | 2 4 | 47 | | 0.379474 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.037184 |
|
|||
|
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.034841 |
|
|||
|
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.039234 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9810
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198017
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028093
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 24408
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 61
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 62
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 82
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2505597883 6.8180786658
|
|||
|
2 0.4308300907 11.7234831272
|
|||
|
3 0.5984723794 16.2852618549
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -124.250563089437492
|
|||
|
@@ 3 2 -124.070292786995594
|
|||
|
@@ 3 3 -123.902650498292175
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8181 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1930 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8070 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8844
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 61 | | 0.946791 |
|
|||
|
| 3 1 | 2 5 | 62 | | -0.246484 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.056252 |
|
|||
|
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.062456 |
|
|||
|
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.036893 |
|
|||
|
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.045109 |
|
|||
|
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.045109 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197173
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033508
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.7235 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9332 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0668 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6220
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 61 | | 0.251912 |
|
|||
|
| 3 1 | 2 5 | 62 | | 0.941358 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.062933 |
|
|||
|
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.106389 |
|
|||
|
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.037187 |
|
|||
|
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.042970 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196909
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035025
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.2853 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.1227 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.8773 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0018
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 82 | | -0.224936 |
|
|||
|
| 3 1 | 1 4 | 46 | | -0.879150 |
|
|||
|
| 3 1 | 2 4 | 47 | | 0.312406 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | 0.049494 |
|
|||
|
| 3 1 1 1 | 2 16 5 3 | 62 70 | 7514 | 0.054662 |
|
|||
|
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.077800 |
|
|||
|
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.087181 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9696
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194034
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048486
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 48708
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 61
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 62
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 82
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1408381313 3.8324005017
|
|||
|
2 0.4099784729 11.1560817447
|
|||
|
3 0.5766677421 15.6919274907
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -124.360284746412574
|
|||
|
@@ 3 2 -124.091144404761764
|
|||
|
@@ 3 3 -123.924455135630637
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.8324 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.7027 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0631 % / 0.2342 %
|
|||
|
|
|||
|
||T1||/||T2|| : 18.3131
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 61 | | 0.896782 |
|
|||
|
| 3 1 | 2 5 | 62 | | -0.433202 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.014188 |
|
|||
|
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.015467 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9962
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199702
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.010905
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1561 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4895 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0848 % / 0.4257 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.9599
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 61 | | 0.429034 |
|
|||
|
| 3 1 | 2 5 | 62 | | 0.893207 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.015323 |
|
|||
|
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.016668 |
|
|||
|
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.024415 |
|
|||
|
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.025083 |
|
|||
|
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.018820 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9920
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199489
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014290
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6919 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0269 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6293 % / 1.3438 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0486
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 46 | | -0.902297 |
|
|||
|
| 3 1 | 2 4 | 47 | | 0.379474 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.039234 |
|
|||
|
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.037184 |
|
|||
|
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.034841 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9810
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198017
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028093
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 21624
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 31
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 46
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5006024248 13.6220849174
|
|||
|
2 0.5015304060 13.6473365701
|
|||
|
3 0.6226966913 16.9444389135
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -124.000520452904382
|
|||
|
@@ 4 2 -123.999592471713825
|
|||
|
@@ 4 3 -123.878426186384573
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6221 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6529 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3471 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2074
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 46 | | -0.637245 |
|
|||
|
| 2 3 | 2 1 | 47 | | 0.247587 |
|
|||
|
| 3 2 | 1 1 | 31 | | 0.637245 |
|
|||
|
| 3 2 | 2 1 | 32 | | -0.247587 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.060104 |
|
|||
|
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.060104 |
|
|||
|
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.060104 |
|
|||
|
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.060104 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9743
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194579
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046247
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6473 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0715 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9285 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9834
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 46 | | 0.636169 |
|
|||
|
| 2 3 | 2 1 | 47 | | -0.245654 |
|
|||
|
| 3 2 | 1 1 | 31 | | 0.636169 |
|
|||
|
| 3 2 | 2 1 | 32 | | -0.245654 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.062490 |
|
|||
|
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.062490 |
|
|||
|
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.069019 |
|
|||
|
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.069019 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9734
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193981
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048697
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9444 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.7564 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.2436 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8751
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 5 | 25 | | 0.966337 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.184677 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.059936 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.059936 |
|
|||
|
| 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.060549 |
|
|||
|
| 2 1 3 1 | 6 14 1 3 | 51 68 | 15735 | 0.067774 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9916
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193656
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049974
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 43188
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 31
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 46
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4858138246 13.2196666351
|
|||
|
2 0.4997563258 13.5990613928
|
|||
|
3 0.6073803166 16.5276591552
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -124.015309053114535
|
|||
|
@@ 4 2 -124.001366551889816
|
|||
|
@@ 4 3 -123.893742561141551
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2197 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3373 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4480 % / 1.2146 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6906
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 46 | | 0.641145 |
|
|||
|
| 2 3 | 2 1 | 47 | | -0.256036 |
|
|||
|
| 3 2 | 1 1 | 31 | | 0.641145 |
|
|||
|
| 3 2 | 2 1 | 32 | | -0.256036 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.028607 |
|
|||
|
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.028607 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9772
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198330
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025789
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.5991 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0909 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4802 % / 1.4289 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1681
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 46 | | 0.649087 |
|
|||
|
| 2 3 | 2 1 | 47 | | -0.250931 |
|
|||
|
| 3 2 | 1 1 | 31 | | -0.649087 |
|
|||
|
| 3 2 | 2 1 | 32 | | 0.250931 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.033914 |
|
|||
|
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.033914 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9853
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198082
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027634
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5277 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5826 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0657 % / 0.3517 %
|
|||
|
|
|||
|
||T1||/||T2|| : 15.4459
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 5 | 25 | | 0.990135 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.021338 |
|
|||
|
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.020572 |
|
|||
|
| 2 1 3 1 | 6 14 1 3 | 51 68 | (-) 15735 | -0.019598 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199582
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.012921
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 165
|
|||
|
Number of t2 amplitudes : 27297
|
|||
|
Total number of amplitudes in ccsd : 27462
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -124.5011228776926089
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -124.5006971201523669
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -124.5085799869333982
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -124.5094047826929540
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -124.5090465714028625
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -124.5090919040396784
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -124.5090742310697038
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -124.5090740752315810
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -124.5090741270146850
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -124.5090741753839865
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -124.5090740869382557
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -124.5090740997074761
|
|||
|
Iter. 12: Coupled cluster CCSD energy : -124.5090740965332117
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -124.509074096533
|
|||
|
Final 2-norm of the CC vector function: 1.86310753D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -124.1475884411
|
|||
|
|
|||
|
Total RSTAR energy: -124.5011228777
|
|||
|
|
|||
|
Total CCSD energy: -124.5090740965
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 27462
|
|||
|
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 0.3477521622 9.4628176961
|
|||
|
2 0.4049597351 11.0195149408
|
|||
|
3 0.4549164720 12.3789069031
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -124.161321934311260
|
|||
|
@@ 1 2 -124.104114361455473
|
|||
|
@@ 1 3 -124.054157624530447
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.4628 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4575 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5425 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5841
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 109 | | 0.952035 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.086334 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.073781 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.076867 |
|
|||
|
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.052308 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.049215 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.049215 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9658
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195405
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042626
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0195 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.9438 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.0562 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6293
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 110 | | 0.936173 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.062166 |
|
|||
|
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.107700 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.120933 |
|
|||
|
| 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.058029 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.120933 |
|
|||
|
| 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.058029 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9633
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192815
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053127
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3789 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 35.4985 %
|
|||
|
|
|||
|
Double Excitation Contribution : 64.5015 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7419
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 4 5 | 112 | | -0.375116 |
|
|||
|
| 2 2 | 1 1 | 136 | | -0.297970 |
|
|||
|
| 2 2 | 2 1 | 137 | | 0.123499 |
|
|||
|
| 3 3 | 1 1 | 151 | | 0.297970 |
|
|||
|
| 3 3 | 2 1 | 152 | | -0.123499 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.389996 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.386950 |
|
|||
|
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.389996 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.386950 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
Printed all single excitations greater than 0.119161
|
|||
|
|
|||
|
Printed all double excitations greater than 0.160626
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 54759
|
|||
|
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 0.3134107265 8.5283396935
|
|||
|
2 0.3611248054 9.8267058278
|
|||
|
3 0.4716507284 12.8342691838
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -124.195663370064693
|
|||
|
@@ 1 2 -124.147949291123297
|
|||
|
@@ 1 3 -124.037423368118851
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5283 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0440 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1556 % / 0.8004 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1783
|
|||
|
|
|||
|
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 | 109 | | 0.959741 |
|
|||
|
| 1 1 | 3 5 | 111 | | -0.242323 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.035948 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.037759 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.022353 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.022353 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9917
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199042
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019555
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.8267 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3253 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0556 % / 0.6191 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.1333
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 110 | | 0.981958 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.034127 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.025657 |
|
|||
|
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.021734 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.025646 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.025646 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199324
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016428
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.8343 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3171 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6570 % / 1.0259 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6433
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 136 | | 0.632361 |
|
|||
|
| 2 2 | 2 1 | 137 | | -0.269552 |
|
|||
|
| 3 3 | 1 1 | 151 | | 0.632531 |
|
|||
|
| 3 3 | 2 1 | 152 | | -0.269624 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.036516 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9730
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198310
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025946
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 24408
|
|||
|
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 0.2502453946 6.8095235780
|
|||
|
2 0.4275617032 11.6345457796
|
|||
|
3 0.6049153457 16.4605838853
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -124.258828701978786
|
|||
|
@@ 2 2 -124.081512393318832
|
|||
|
@@ 2 3 -123.904158750872654
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8095 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9380 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0620 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3307
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 61 | | 0.934630 |
|
|||
|
| 2 1 | 2 5 | 62 | | -0.248041 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.085366 |
|
|||
|
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.100246 |
|
|||
|
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.047743 |
|
|||
|
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.060613 |
|
|||
|
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.060613 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9808
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194872
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044998
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6345 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.9017 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.0983 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3687
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 61 | | 0.241316 |
|
|||
|
| 2 1 | 2 5 | 62 | | 0.916347 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.078510 |
|
|||
|
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.207359 |
|
|||
|
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.070306 |
|
|||
|
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.062794 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191731
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056915
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4606 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 80.0843 %
|
|||
|
|
|||
|
Double Excitation Contribution : 19.9157 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.0053
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 76 | | -0.572723 |
|
|||
|
| 2 1 | 1 4 | 46 | | -0.627385 |
|
|||
|
| 2 1 | 2 4 | 47 | | 0.238780 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.298596 |
|
|||
|
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.215976 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9563
|
|||
|
|
|||
|
Printed all single excitations greater than 0.178980
|
|||
|
|
|||
|
Printed all double excitations greater than 0.089254
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 48708
|
|||
|
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 0.1461427710 3.9767470905
|
|||
|
2 0.4126637319 11.2291513588
|
|||
|
3 0.5859488084 15.9444781518
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -124.362931325558947
|
|||
|
@@ 2 2 -124.096410364614187
|
|||
|
@@ 2 3 -123.923125288167228
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9767 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4970 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0669 % / 0.4361 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.0648
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 61 | | 0.896022 |
|
|||
|
| 2 1 | 2 5 | 62 | | -0.432485 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.023961 |
|
|||
|
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.020896 |
|
|||
|
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.021159 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9957
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199496
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014184
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2292 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9772 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1001 % / 0.9226 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8373
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 61 | | 0.426226 |
|
|||
|
| 2 1 | 2 5 | 62 | | 0.892064 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.021672 |
|
|||
|
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.041998 |
|
|||
|
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.038368 |
|
|||
|
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.034845 |
|
|||
|
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.026742 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198975
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020227
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9445 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9769 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5043 % / 1.5188 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9591
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 46 | | -0.892863 |
|
|||
|
| 2 1 | 2 4 | 47 | | 0.393200 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.029567 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9761
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197967
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028447
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 24408
|
|||
|
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 0.2502453946 6.8095235780
|
|||
|
2 0.4275617032 11.6345457796
|
|||
|
3 0.6049153457 16.4605838853
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -124.258828701978786
|
|||
|
@@ 3 2 -124.081512393318832
|
|||
|
@@ 3 3 -123.904158750872639
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8095 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9380 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0620 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3307
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 61 | | 0.934630 |
|
|||
|
| 3 1 | 2 5 | 62 | | -0.248041 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.085366 |
|
|||
|
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.100246 |
|
|||
|
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.047743 |
|
|||
|
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.060613 |
|
|||
|
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.060613 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9808
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194872
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044998
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6345 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.9017 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.0983 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3687
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 61 | | 0.241316 |
|
|||
|
| 3 1 | 2 5 | 62 | | 0.916347 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.078510 |
|
|||
|
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.207359 |
|
|||
|
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.070306 |
|
|||
|
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.062794 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191731
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056915
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4606 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 80.0843 %
|
|||
|
|
|||
|
Double Excitation Contribution : 19.9157 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.0053
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 82 | | -0.572723 |
|
|||
|
| 3 1 | 1 4 | 46 | | -0.627385 |
|
|||
|
| 3 1 | 2 4 | 47 | | 0.238780 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.298596 |
|
|||
|
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.215976 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9563
|
|||
|
|
|||
|
Printed all single excitations greater than 0.178980
|
|||
|
|
|||
|
Printed all double excitations greater than 0.089254
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 48708
|
|||
|
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 0.1461427710 3.9767470905
|
|||
|
2 0.4126637319 11.2291513588
|
|||
|
3 0.5859488084 15.9444781518
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -124.362931325558947
|
|||
|
@@ 3 2 -124.096410364614187
|
|||
|
@@ 3 3 -123.923125288167213
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9767 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4970 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0669 % / 0.4361 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.0648
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 61 | | 0.896022 |
|
|||
|
| 3 1 | 2 5 | 62 | | -0.432485 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.023961 |
|
|||
|
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.020896 |
|
|||
|
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.021159 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9957
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199496
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014184
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2292 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9772 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1001 % / 0.9226 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8373
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 61 | | 0.426226 |
|
|||
|
| 3 1 | 2 5 | 62 | | 0.892064 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.021672 |
|
|||
|
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.026742 |
|
|||
|
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.041998 |
|
|||
|
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.038368 |
|
|||
|
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.034845 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198975
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020227
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9445 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9769 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5043 % / 1.5188 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9591
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 46 | | -0.892863 |
|
|||
|
| 3 1 | 2 4 | 47 | | 0.393200 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.029567 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9761
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197967
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028447
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 21624
|
|||
|
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 0.4549172495 12.3789280599
|
|||
|
2 0.5053448369 13.7511325161
|
|||
|
3 0.5183175174 14.1041371099
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -124.054156847032743
|
|||
|
@@ 4 2 -124.003729259608647
|
|||
|
@@ 4 3 -123.990756579088256
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3789 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 27.0345 %
|
|||
|
|
|||
|
Double Excitation Contribution : 72.9655 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6087
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 46 | | -0.260019 |
|
|||
|
| 2 3 | 2 1 | 47 | | 0.107792 |
|
|||
|
| 3 2 | 1 1 | 31 | | -0.260019 |
|
|||
|
| 3 2 | 2 1 | 32 | | 0.107792 |
|
|||
|
| 4 1 | 1 5 | 25 | | -0.327362 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.680660 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.337688 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.337688 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9783
|
|||
|
|
|||
|
Printed all single excitations greater than 0.103989
|
|||
|
|
|||
|
Printed all double excitations greater than 0.170840
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7511 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0577 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9423 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9785
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 46 | | -0.630864 |
|
|||
|
| 2 3 | 2 1 | 47 | | 0.254809 |
|
|||
|
| 3 2 | 1 1 | 31 | | 0.630864 |
|
|||
|
| 3 2 | 2 1 | 32 | | -0.254809 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.050902 |
|
|||
|
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.050902 |
|
|||
|
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.050902 |
|
|||
|
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.050902 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9676
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193967
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048754
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1041 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 79.0671 %
|
|||
|
|
|||
|
Double Excitation Contribution : 20.9329 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.9435
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 46 | | 0.560352 |
|
|||
|
| 2 3 | 2 1 | 47 | | -0.223970 |
|
|||
|
| 3 2 | 1 1 | 31 | | 0.560352 |
|
|||
|
| 3 2 | 2 1 | 32 | | -0.223970 |
|
|||
|
| 4 1 | 1 5 | 25 | | -0.226675 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.323889 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.154532 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.154532 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9656
|
|||
|
|
|||
|
Printed all single excitations greater than 0.177839
|
|||
|
|
|||
|
Printed all double excitations greater than 0.091505
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 43188
|
|||
|
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 0.4509367200 12.2706123436
|
|||
|
2 0.4891346463 13.3100307919
|
|||
|
3 0.5173840227 14.0787354261
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -124.058137376486187
|
|||
|
@@ 4 2 -124.019939450193917
|
|||
|
@@ 4 3 -123.991690073820550
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2706 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 45.1709 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6701 % / 54.1590 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.9077
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 46 | | 0.437322 |
|
|||
|
| 2 3 | 2 1 | 47 | | -0.178537 |
|
|||
|
| 3 2 | 1 1 | 31 | | -0.437322 |
|
|||
|
| 3 2 | 2 1 | 32 | | 0.178537 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.580461 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.294865 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.294865 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9783
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.134419
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.148093
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3100 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2050 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4197 % / 1.3752 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3967
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 46 | | 0.636458 |
|
|||
|
| 2 3 | 2 1 | 47 | | -0.263777 |
|
|||
|
| 3 2 | 1 1 | 31 | | 0.636458 |
|
|||
|
| 3 2 | 2 1 | 32 | | -0.263777 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.009003 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.009003 |
|
|||
|
| 4 2 2 1 | 2 1 1 5 | 77 61 | (-) 6557 | -0.005704 |
|
|||
|
| 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | 0.009802 |
|
|||
|
| 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | -0.014195 |
|
|||
|
| 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | 0.007417 |
|
|||
|
| 4 2 2 1 | 4 2 1 5 | 79 62 | (-) 6667 | 0.008610 |
|
|||
|
| 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | 0.005819 |
|
|||
|
| 1 2 3 1 | 25 1 1 3 | 106 31 | (-) 3346 | -0.005601 |
|
|||
|
| 1 2 3 1 | 22 1 1 5 | 103 61 | (+) 6583 | 0.005584 |
|
|||
|
| 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | 0.014752 |
|
|||
|
| 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | -0.008676 |
|
|||
|
| 3 1 1 2 | 1 1 5 1 | 61 76 | (+) 8161 | 0.005584 |
|
|||
|
| 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | -0.014752 |
|
|||
|
| 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | 0.008676 |
|
|||
|
| 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | -0.005819 |
|
|||
|
| 3 1 1 2 | 1 4 3 1 | 31 79 | (-) 8455 | 0.005601 |
|
|||
|
| 3 1 1 2 | 1 8 5 1 | 61 83 | (-) 8917 | 0.005704 |
|
|||
|
| 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | -0.007417 |
|
|||
|
| 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | -0.009802 |
|
|||
|
| 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.014195 |
|
|||
|
| 3 1 1 2 | 2 10 5 1 | 62 85 | (-) 9134 | 0.008610 |
|
|||
|
| 4 1 1 1 | 4 15 3 3 | 16 69 | (-) 15760 | 0.006588 |
|
|||
|
| 4 1 1 1 | 1 3 5 4 | 25 84 | (-) 16669 | 0.005582 |
|
|||
|
| 4 1 1 1 | 6 3 5 4 | 30 84 | (-) 16674 | 0.008687 |
|
|||
|
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.018131 |
|
|||
|
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.018133 |
|
|||
|
| 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | -0.018406 |
|
|||
|
| 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | 0.012699 |
|
|||
|
| 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.010606 |
|
|||
|
| 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | -0.006675 |
|
|||
|
| 4 1 1 1 | 6 4 4 4 | 24 85 | (+) 16728 | 0.007278 |
|
|||
|
| 4 1 1 1 | 6 4 4 4 | 24 85 | (-) 16728 | -0.007590 |
|
|||
|
| 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | -0.005642 |
|
|||
|
| 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.007843 |
|
|||
|
| 4 1 1 1 | 2 4 5 4 | 26 85 | (+) 16730 | -0.006698 |
|
|||
|
| 4 1 1 1 | 2 4 5 4 | 26 85 | (-) 16730 | 0.006265 |
|
|||
|
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.019557 |
|
|||
|
| 4 1 1 1 | 2 5 1 4 | 2 86 | (-) 16766 | -0.010627 |
|
|||
|
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.009424 |
|
|||
|
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.012529 |
|
|||
|
| 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.010250 |
|
|||
|
| 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.012266 |
|
|||
|
| 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | -0.011744 |
|
|||
|
| 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | 0.014502 |
|
|||
|
| 4 1 1 1 | 5 7 1 4 | 5 88 | (+) 16889 | 0.005487 |
|
|||
|
| 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.011660 |
|
|||
|
| 4 1 1 1 | 6 7 1 4 | 6 88 | (+) 16890 | 0.009512 |
|
|||
|
| 4 1 1 1 | 6 7 1 4 | 6 88 | (-) 16890 | -0.006781 |
|
|||
|
| 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | -0.005993 |
|
|||
|
| 4 1 1 1 | 2 7 2 4 | 8 88 | (-) 16892 | 0.008766 |
|
|||
|
| 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.008023 |
|
|||
|
| 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.010823 |
|
|||
|
| 4 1 1 1 | 1 18 3 5 | 13 126 | (-) 19177 | 0.005869 |
|
|||
|
| 4 1 1 1 | 2 18 3 5 | 14 126 | (+) 19178 | -0.010461 |
|
|||
|
| 4 1 1 1 | 2 18 3 5 | 14 126 | (-) 19178 | 0.012492 |
|
|||
|
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.019557 |
|
|||
|
| 4 1 1 1 | 2 19 1 5 | 2 127 | (-) 19226 | -0.010627 |
|
|||
|
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.012529 |
|
|||
|
| 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.012266 |
|
|||
|
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.024671 |
|
|||
|
| 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | -0.012412 |
|
|||
|
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.015478 |
|
|||
|
| 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.016739 |
|
|||
|
| 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | -0.005471 |
|
|||
|
| 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | -0.011744 |
|
|||
|
| 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | 0.014502 |
|
|||
|
| 4 1 1 1 | 2 21 4 5 | 20 129 | (+) 19364 | 0.005487 |
|
|||
|
| 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.011660 |
|
|||
|
| 4 1 1 1 | 3 21 4 5 | 21 129 | (+) 19365 | 0.009512 |
|
|||
|
| 4 1 1 1 | 3 21 4 5 | 21 129 | (-) 19365 | -0.006781 |
|
|||
|
| 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | 0.005993 |
|
|||
|
| 4 1 1 1 | 5 21 4 5 | 23 129 | (-) 19367 | 0.008766 |
|
|||
|
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | -0.009945 |
|
|||
|
| 4 1 1 1 | 2 22 1 5 | 2 130 | (-) 19406 | 0.006713 |
|
|||
|
| 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | -0.006282 |
|
|||
|
| 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.010250 |
|
|||
|
| 3 1 2 1 | 1 15 1 3 | 31 69 | (-) 15775 | 0.006588 |
|
|||
|
| 3 1 2 1 | 14 6 1 4 | 44 87 | (-) 16868 | -0.006876 |
|
|||
|
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | -0.009945 |
|
|||
|
| 3 1 2 1 | 2 7 1 4 | 32 88 | (-) 16916 | 0.006713 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | -0.006282 |
|
|||
|
| 3 1 2 1 | 10 17 1 5 | 40 125 | (-) 19144 | 0.005582 |
|
|||
|
| 3 1 2 1 | 15 17 1 5 | 45 125 | (-) 19149 | 0.008687 |
|
|||
|
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.018131 |
|
|||
|
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.018133 |
|
|||
|
| 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | -0.018406 |
|
|||
|
| 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | 0.012699 |
|
|||
|
| 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | -0.010606 |
|
|||
|
| 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | -0.006675 |
|
|||
|
| 3 1 2 1 | 9 18 1 5 | 39 126 | (+) 19203 | 0.007278 |
|
|||
|
| 3 1 2 1 | 9 18 1 5 | 39 126 | (-) 19203 | -0.007590 |
|
|||
|
| 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | -0.005642 |
|
|||
|
| 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.007843 |
|
|||
|
| 3 1 2 1 | 11 18 1 5 | 41 126 | (+) 19205 | -0.006698 |
|
|||
|
| 3 1 2 1 | 11 18 1 5 | 41 126 | (-) 19205 | 0.006265 |
|
|||
|
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.009424 |
|
|||
|
| 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | -0.008023 |
|
|||
|
| 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | 0.010823 |
|
|||
|
| 2 1 3 1 | 13 3 1 4 | 58 84 | (-) 16702 | 0.005869 |
|
|||
|
| 2 1 3 1 | 14 3 1 4 | 59 84 | (+) 16703 | -0.010461 |
|
|||
|
| 2 1 3 1 | 14 3 1 4 | 59 84 | (-) 16703 | 0.012492 |
|
|||
|
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.024671 |
|
|||
|
| 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | -0.012412 |
|
|||
|
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.015478 |
|
|||
|
| 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.016739 |
|
|||
|
| 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | -0.005471 |
|
|||
|
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | -0.008499 |
|
|||
|
| 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | 0.007295 |
|
|||
|
| 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | -0.005419 |
|
|||
|
| 2 1 3 1 | 14 20 1 5 | 59 128 | (-) 19343 | -0.006876 |
|
|||
|
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | -0.008499 |
|
|||
|
| 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | 0.007295 |
|
|||
|
| 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | -0.005419 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9811
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198197
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005359
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0787 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.0037 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4178 % / 7.5785 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3920
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 46 | | 0.623401 |
|
|||
|
| 2 3 | 2 1 | 47 | | -0.251564 |
|
|||
|
| 3 2 | 1 1 | 31 | | -0.623401 |
|
|||
|
| 3 2 | 2 1 | 32 | | 0.251564 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.197677 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.097099 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.097099 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9807
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191837
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056555
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 165
|
|||
|
Number of t2 amplitudes : 27297
|
|||
|
Total number of amplitudes in ccsd : 27462
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -124.5090740965332117
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -124.5203363236051075
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -124.5200499347416780
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -124.5205461748573867
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -124.5206718254871845
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -124.5206557931253712
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -124.5206555724416404
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -124.5206562914212611
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -124.5206560923129473
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -124.5206561128759404
|
|||
|
Iter. 10: Coupled cluster CC3 energy : -124.5206561071531155
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -124.520656107153
|
|||
|
Final 2-norm of the CC vector function: 3.30900494D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -124.1475884411
|
|||
|
|
|||
|
Total RSTAR energy: -124.5090740965
|
|||
|
|
|||
|
Total CC3 energy: -124.5206561072
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 27462
|
|||
|
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= 0.454916
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3416528583 9.2968471932
|
|||
|
2 0.4011860628 10.9168280934
|
|||
|
3 0.4258564216 11.5881427070
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -124.179003248870458
|
|||
|
@@ 1 2 -124.119470044396579
|
|||
|
@@ 1 3 -124.094799685533744
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2968 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4958 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5042 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1434
|
|||
|
|
|||
|
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 | 109 | | 0.948514 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.095036 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.076611 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.078732 |
|
|||
|
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.055380 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.060688 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.060688 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9650
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194418
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046922
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9168 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7423 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2577 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1308
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 110 | | 0.927782 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.063295 |
|
|||
|
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.110813 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.146100 |
|
|||
|
| 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.061870 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.146100 |
|
|||
|
| 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.061870 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9630
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190517
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060853
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5881 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 22.9123 %
|
|||
|
|
|||
|
Double Excitation Contribution : 77.0877 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5452
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 4 5 | 112 | | -0.344867 |
|
|||
|
| 2 2 | 1 1 | 136 | | -0.211093 |
|
|||
|
| 3 3 | 1 1 | 151 | | 0.211093 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.432104 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.422087 |
|
|||
|
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.432104 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.422087 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9684
|
|||
|
|
|||
|
Printed all single excitations greater than 0.095734
|
|||
|
|
|||
|
Printed all double excitations greater than 0.175599
|
|||
|
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= 0.425856
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.341770 9.300037
|
|||
|
2 0.401249 10.918537
|
|||
|
3 0.426143 11.595939
|
|||
|
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= 0.426143
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.341769 9.300013
|
|||
|
2 0.401248 10.918523
|
|||
|
3 0.426141 11.595876
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -124.094515492892782
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3000 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5072 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4928 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1480
|
|||
|
|
|||
|
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 | 109 | | 0.948550 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.094919 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.076566 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.078724 |
|
|||
|
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.055349 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.060563 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.060563 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9650
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194430
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046874
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9185 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7556 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2444 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1333
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 110 | | 0.927793 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.063266 |
|
|||
|
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.110762 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.145994 |
|
|||
|
| 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.061856 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.145994 |
|
|||
|
| 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.061856 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9630
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190531
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060809
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5959 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 22.9746 %
|
|||
|
|
|||
|
Double Excitation Contribution : 77.0254 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5461
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 4 5 | 112 | | -0.345306 |
|
|||
|
| 2 2 | 1 1 | 136 | | -0.211410 |
|
|||
|
| 3 3 | 1 1 | 151 | | 0.211410 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.431845 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.422010 |
|
|||
|
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.431845 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.422010 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9684
|
|||
|
|
|||
|
Printed all single excitations greater than 0.095864
|
|||
|
|
|||
|
Printed all double excitations greater than 0.175528
|
|||
|
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= 0.401248
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.341866 9.302650
|
|||
|
2 0.401301 10.919946
|
|||
|
|
|||
|
Converged root to diff. -0.000052 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -124.119355451392735
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3027 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5171 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4829 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1519
|
|||
|
|
|||
|
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 | 109 | | 0.948579 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.094834 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.076531 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.078717 |
|
|||
|
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.055326 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.060446 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.060446 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9650
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194440
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046831
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9199 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7858 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2142 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1389
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 110 | | 0.927914 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.063270 |
|
|||
|
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.110744 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.145676 |
|
|||
|
| 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.061829 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.145676 |
|
|||
|
| 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.061829 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9630
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190563
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060710
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.341866
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.342087 9.308659
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.342087
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.342086 9.308642
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -124.178569803923907
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3086 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5391 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4609 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1608
|
|||
|
|
|||
|
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 | 109 | | 0.948670 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.094655 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.076470 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.078698 |
|
|||
|
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.055278 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.060179 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.060179 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9650
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194462
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046737
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 54759
|
|||
|
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= 0.471651
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3078656180 8.3774496170
|
|||
|
2 0.3596736246 9.7872171878
|
|||
|
3 0.4701465299 12.7933378607
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -124.212790489134065
|
|||
|
@@ 1 2 -124.160982482602464
|
|||
|
@@ 1 3 -124.050509577231523
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.3774 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8119 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2038 % / 0.9843 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1196
|
|||
|
|
|||
|
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 | 109 | | 0.960624 |
|
|||
|
| 1 1 | 3 5 | 111 | | -0.236217 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.037946 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.039347 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.027538 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.027538 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198808
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021800
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.7872 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2050 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0719 % / 0.7232 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.1706
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 110 | | 0.982563 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.035987 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.026039 |
|
|||
|
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.022497 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.028101 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.028101 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199203
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017833
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.7933 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5492 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.0634 % / 1.3873 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3090
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 136 | | 0.628875 |
|
|||
|
| 2 2 | 2 1 | 137 | | -0.270975 |
|
|||
|
| 3 3 | 1 1 | 151 | | 0.629001 |
|
|||
|
| 3 3 | 2 1 | 152 | | -0.271029 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.052546 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9699
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197534
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031310
|
|||
|
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= 0.470147
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.307869 8.377554
|
|||
|
2 0.359675 9.787254
|
|||
|
3 0.470141 12.793193
|
|||
|
|
|||
|
Converged root to diff. 0.000005 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -124.050514884561906
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.3776 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8119 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2038 % / 0.9843 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1196
|
|||
|
|
|||
|
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 | 109 | | 0.960624 |
|
|||
|
| 1 1 | 3 5 | 111 | | -0.236217 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.037946 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.039347 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.027538 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.027538 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198808
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021800
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.7873 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2050 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0719 % / 0.7232 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.1706
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 110 | | 0.982562 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.035988 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.026039 |
|
|||
|
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.022497 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.028100 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.028100 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199203
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017833
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.7932 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5492 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.0634 % / 1.3873 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3090
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 136 | | 0.628875 |
|
|||
|
| 2 2 | 2 1 | 137 | | -0.270975 |
|
|||
|
| 3 3 | 1 1 | 151 | | 0.629001 |
|
|||
|
| 3 3 | 2 1 | 152 | | -0.271029 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.052546 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9699
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197534
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031310
|
|||
|
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= 0.359675
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.308263 8.388264
|
|||
|
2 0.359830 9.791486
|
|||
|
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= 0.359830
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.308263 8.388254
|
|||
|
2 0.359830 9.791482
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -124.160825741349925
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.3883 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8220 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2016 % / 0.9763 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1592
|
|||
|
|
|||
|
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 | 109 | | 0.960585 |
|
|||
|
| 1 1 | 3 5 | 111 | | -0.236494 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.037848 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.039307 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.027314 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.027314 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198819
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021707
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.7915 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2095 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0712 % / 0.7194 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.2025
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 110 | | 0.982535 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.035919 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.026036 |
|
|||
|
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.022467 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.028033 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.028033 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199208
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017782
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.308263
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.308430 8.392809
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.308430
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.308430 8.392799
|
|||
|
|
|||
|
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 -124.212226413715001
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.3928 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8255 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2009 % / 0.9736 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1731
|
|||
|
|
|||
|
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 | 109 | | 0.960591 |
|
|||
|
| 1 1 | 3 5 | 111 | | -0.236533 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.037806 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.039275 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.027247 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.027247 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198822
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021675
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 24408
|
|||
|
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= 0.604915
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2473108731 6.7296711870
|
|||
|
2 0.4238979228 11.5348492418
|
|||
|
3 0.5859739359 15.9451619074
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -124.273345234061651
|
|||
|
@@ 2 2 -124.096758184402049
|
|||
|
@@ 2 3 -123.934682171232183
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7297 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2011 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.7989 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0305
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 61 | | 0.933246 |
|
|||
|
| 2 1 | 2 5 | 62 | | -0.239348 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094794 |
|
|||
|
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.105212 |
|
|||
|
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.048689 |
|
|||
|
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.062242 |
|
|||
|
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.062242 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194114
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048162
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5348 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.2857 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.7143 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0486
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 61 | | 0.230561 |
|
|||
|
| 2 1 | 2 5 | 62 | | 0.910395 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.088493 |
|
|||
|
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.228426 |
|
|||
|
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.065887 |
|
|||
|
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.073052 |
|
|||
|
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.065907 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190038
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062336
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9452 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 31.5098 %
|
|||
|
|
|||
|
Double Excitation Contribution : 68.4902 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6783
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 76 | | -0.411084 |
|
|||
|
| 2 1 | 1 4 | 46 | | -0.303894 |
|
|||
|
| 2 1 | 2 4 | 47 | | 0.126769 |
|
|||
|
| 2 1 | 3 5 | 63 | | 0.168056 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.631959 |
|
|||
|
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.430035 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9434
|
|||
|
|
|||
|
Printed all single excitations greater than 0.112267
|
|||
|
|
|||
|
Printed all double excitations greater than 0.165518
|
|||
|
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= 0.585974
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.247363 6.731095
|
|||
|
2 0.423947 11.536180
|
|||
|
3 0.586200 15.951309
|
|||
|
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= 0.586200
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.247363 6.731080
|
|||
|
2 0.423946 11.536166
|
|||
|
3 0.586197 15.951240
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -123.934458810928390
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7311 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2058 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.7942 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0322
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 61 | | 0.933252 |
|
|||
|
| 2 1 | 2 5 | 62 | | -0.239406 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094721 |
|
|||
|
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.105193 |
|
|||
|
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.048679 |
|
|||
|
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.062229 |
|
|||
|
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.062229 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194119
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048142
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5362 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.2940 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.7060 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0501
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 61 | | 0.230636 |
|
|||
|
| 2 1 | 2 5 | 62 | | 0.910422 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.088398 |
|
|||
|
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.228339 |
|
|||
|
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.065885 |
|
|||
|
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.073039 |
|
|||
|
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.065896 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190046
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062309
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9512 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 31.8583 %
|
|||
|
|
|||
|
Double Excitation Contribution : 68.1417 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6838
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 76 | | -0.413007 |
|
|||
|
| 2 1 | 1 4 | 46 | | -0.306680 |
|
|||
|
| 2 1 | 2 4 | 47 | | 0.127832 |
|
|||
|
| 2 1 | 3 5 | 63 | | 0.167714 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.630105 |
|
|||
|
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.429049 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9435
|
|||
|
|
|||
|
Printed all single excitations greater than 0.112886
|
|||
|
|
|||
|
Printed all double excitations greater than 0.165096
|
|||
|
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= 0.423946
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.247780 6.742432
|
|||
|
2 0.424334 11.546715
|
|||
|
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= 0.424334
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.247779 6.742409
|
|||
|
2 0.424333 11.546694
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -124.096322899704774
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7424 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2495 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.7505 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0484
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 61 | | 0.933334 |
|
|||
|
| 2 1 | 2 5 | 62 | | -0.239945 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094179 |
|
|||
|
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.104992 |
|
|||
|
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.048602 |
|
|||
|
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.062133 |
|
|||
|
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.062133 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9791
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194164
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047960
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5467 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.3907 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.6093 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0670
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 61 | | 0.231302 |
|
|||
|
| 2 1 | 2 5 | 62 | | 0.910762 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.087657 |
|
|||
|
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.227192 |
|
|||
|
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.065394 |
|
|||
|
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.072934 |
|
|||
|
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.065767 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9779
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190148
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061998
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.247779
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.248175 6.753193
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.248175
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.248175 6.753172
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -124.272481576837393
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7532 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2906 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.7094 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0639
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 61 | | 0.933426 |
|
|||
|
| 2 1 | 2 5 | 62 | | -0.240384 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093666 |
|
|||
|
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.104812 |
|
|||
|
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.048494 |
|
|||
|
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.062045 |
|
|||
|
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.062045 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9792
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194207
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047789
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 48708
|
|||
|
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= 0.585949
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1458499826 3.9687799128
|
|||
|
2 0.4093668349 11.1394382260
|
|||
|
3 0.5787711805 15.7491649618
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -124.374806124579052
|
|||
|
@@ 2 2 -124.111289272299999
|
|||
|
@@ 2 3 -123.941884926667797
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9688 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3983 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0814 % / 0.5204 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.8526
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 61 | | 0.898430 |
|
|||
|
| 2 1 | 2 5 | 62 | | -0.426639 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027003 |
|
|||
|
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.021653 |
|
|||
|
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022588 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9954
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199397
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015514
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1394 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7670 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1348 % / 1.0982 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9499
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 61 | | 0.418902 |
|
|||
|
| 2 1 | 2 5 | 62 | | 0.894508 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045611 |
|
|||
|
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.039324 |
|
|||
|
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.035977 |
|
|||
|
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.034540 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198763
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022208
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7492 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.5163 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7819 % / 6.7018 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5160
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 46 | | -0.849416 |
|
|||
|
| 2 1 | 2 4 | 47 | | 0.383637 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.163803 |
|
|||
|
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.100492 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9516
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192371
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054713
|
|||
|
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= 0.578771
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.145859 3.969012
|
|||
|
2 0.409378 11.139745
|
|||
|
3 0.578795 15.749818
|
|||
|
|
|||
|
Converged root to diff. -0.000024 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -123.941860910446820
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9690 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3983 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0814 % / 0.5203 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.8529
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 61 | | 0.898424 |
|
|||
|
| 2 1 | 2 5 | 62 | | -0.426653 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027001 |
|
|||
|
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.021653 |
|
|||
|
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022588 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9954
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199397
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015514
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1397 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7670 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1348 % / 1.0982 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9499
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 61 | | 0.418919 |
|
|||
|
| 2 1 | 2 5 | 62 | | 0.894500 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045612 |
|
|||
|
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.039324 |
|
|||
|
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.035977 |
|
|||
|
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.034540 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198763
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022208
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7498 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.5256 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7806 % / 6.6938 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5184
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 46 | | -0.849466 |
|
|||
|
| 2 1 | 2 4 | 47 | | 0.383646 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.163713 |
|
|||
|
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.100453 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9517
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192380
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054679
|
|||
|
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= 0.409378
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.146113 3.975938
|
|||
|
2 0.409789 11.150930
|
|||
|
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= 0.409789
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.146113 3.975927
|
|||
|
2 0.409789 11.150915
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -124.110867495906831
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9759 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4037 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0805 % / 0.5157 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.9118
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 61 | | 0.898256 |
|
|||
|
| 2 1 | 2 5 | 62 | | -0.427047 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026860 |
|
|||
|
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.021597 |
|
|||
|
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022547 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9955
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199403
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015444
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1509 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7816 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1323 % / 1.0862 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0041
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 61 | | 0.419535 |
|
|||
|
| 2 1 | 2 5 | 62 | | 0.894284 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045441 |
|
|||
|
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.039275 |
|
|||
|
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.035943 |
|
|||
|
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.034012 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198778
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022076
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.146113
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.146446 3.984986
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.146446
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.146445 3.984978
|
|||
|
|
|||
|
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 -124.374210844155286
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9850 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4110 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0795 % / 0.5095 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.9917
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 61 | | 0.898050 |
|
|||
|
| 2 1 | 2 5 | 62 | | -0.427537 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026670 |
|
|||
|
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.021535 |
|
|||
|
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022482 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9955
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199410
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015349
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 24408
|
|||
|
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= 0.604915
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2473108731 6.7296711870
|
|||
|
2 0.4238979228 11.5348492418
|
|||
|
3 0.5859739359 15.9451619074
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -124.273345234061651
|
|||
|
@@ 3 2 -124.096758184402049
|
|||
|
@@ 3 3 -123.934682171232197
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7297 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2011 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.7989 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0305
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 61 | | 0.933246 |
|
|||
|
| 3 1 | 2 5 | 62 | | -0.239348 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094794 |
|
|||
|
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.105212 |
|
|||
|
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.048689 |
|
|||
|
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.062242 |
|
|||
|
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.062242 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194114
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048162
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5348 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.2857 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.7143 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0486
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 61 | | 0.230561 |
|
|||
|
| 3 1 | 2 5 | 62 | | 0.910395 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.088493 |
|
|||
|
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.228426 |
|
|||
|
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.065887 |
|
|||
|
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.073052 |
|
|||
|
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.065907 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190038
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062336
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9452 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 31.5098 %
|
|||
|
|
|||
|
Double Excitation Contribution : 68.4902 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6783
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 82 | | -0.411084 |
|
|||
|
| 3 1 | 1 4 | 46 | | -0.303894 |
|
|||
|
| 3 1 | 2 4 | 47 | | 0.126769 |
|
|||
|
| 3 1 | 3 5 | 63 | | 0.168056 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.631959 |
|
|||
|
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.430035 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9434
|
|||
|
|
|||
|
Printed all single excitations greater than 0.112267
|
|||
|
|
|||
|
Printed all double excitations greater than 0.165518
|
|||
|
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= 0.585974
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.247363 6.731095
|
|||
|
2 0.423947 11.536180
|
|||
|
3 0.586200 15.951309
|
|||
|
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= 0.586200
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.247363 6.731080
|
|||
|
2 0.423946 11.536166
|
|||
|
3 0.586197 15.951240
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -123.934458810928405
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7311 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2058 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.7942 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0322
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 61 | | 0.933252 |
|
|||
|
| 3 1 | 2 5 | 62 | | -0.239406 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094721 |
|
|||
|
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.105193 |
|
|||
|
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.048679 |
|
|||
|
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.062229 |
|
|||
|
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.062229 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194119
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048142
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5362 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.2940 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.7060 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0501
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 61 | | 0.230636 |
|
|||
|
| 3 1 | 2 5 | 62 | | 0.910422 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.088398 |
|
|||
|
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.228339 |
|
|||
|
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.065885 |
|
|||
|
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.073039 |
|
|||
|
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.065896 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190046
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062309
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9512 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 31.8583 %
|
|||
|
|
|||
|
Double Excitation Contribution : 68.1417 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6838
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 82 | | -0.413007 |
|
|||
|
| 3 1 | 1 4 | 46 | | -0.306680 |
|
|||
|
| 3 1 | 2 4 | 47 | | 0.127832 |
|
|||
|
| 3 1 | 3 5 | 63 | | 0.167714 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.630105 |
|
|||
|
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.429049 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9435
|
|||
|
|
|||
|
Printed all single excitations greater than 0.112886
|
|||
|
|
|||
|
Printed all double excitations greater than 0.165096
|
|||
|
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= 0.423946
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.247780 6.742432
|
|||
|
2 0.424334 11.546715
|
|||
|
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= 0.424334
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.247779 6.742409
|
|||
|
2 0.424333 11.546694
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -124.096322899704774
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7424 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2495 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.7505 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0484
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 61 | | 0.933334 |
|
|||
|
| 3 1 | 2 5 | 62 | | -0.239945 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094179 |
|
|||
|
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.104992 |
|
|||
|
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.048602 |
|
|||
|
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.062133 |
|
|||
|
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.062133 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9791
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194164
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047960
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5467 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.3907 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.6093 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0670
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 61 | | 0.231302 |
|
|||
|
| 3 1 | 2 5 | 62 | | 0.910762 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.087657 |
|
|||
|
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.227192 |
|
|||
|
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.065394 |
|
|||
|
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.072934 |
|
|||
|
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.065767 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9779
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190148
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061998
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.247779
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.248175 6.753193
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.248175
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.248175 6.753172
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -124.272481576837407
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7532 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2906 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.7094 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0639
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 61 | | 0.933426 |
|
|||
|
| 3 1 | 2 5 | 62 | | -0.240384 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093666 |
|
|||
|
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.104812 |
|
|||
|
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.048494 |
|
|||
|
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.062045 |
|
|||
|
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.062045 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9792
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194207
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047789
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 48708
|
|||
|
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= 0.585949
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1458499826 3.9687799128
|
|||
|
2 0.4093668349 11.1394382260
|
|||
|
3 0.5787711805 15.7491649618
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -124.374806124579067
|
|||
|
@@ 3 2 -124.111289272299999
|
|||
|
@@ 3 3 -123.941884926667811
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9688 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3983 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0814 % / 0.5204 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.8526
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 61 | | 0.898430 |
|
|||
|
| 3 1 | 2 5 | 62 | | -0.426639 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027003 |
|
|||
|
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.021653 |
|
|||
|
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022588 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9954
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199397
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015514
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1394 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7670 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1348 % / 1.0982 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9499
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 61 | | 0.418902 |
|
|||
|
| 3 1 | 2 5 | 62 | | 0.894508 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.034540 |
|
|||
|
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045611 |
|
|||
|
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.039324 |
|
|||
|
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.035977 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198763
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022208
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7492 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.5163 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7819 % / 6.7018 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5160
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 46 | | -0.849416 |
|
|||
|
| 3 1 | 2 4 | 47 | | 0.383637 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.163803 |
|
|||
|
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.100492 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9516
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192371
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054713
|
|||
|
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= 0.578771
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.145859 3.969012
|
|||
|
2 0.409378 11.139745
|
|||
|
3 0.578795 15.749818
|
|||
|
|
|||
|
Converged root to diff. -0.000024 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -123.941860910446835
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9690 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3983 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0814 % / 0.5203 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.8529
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 61 | | 0.898424 |
|
|||
|
| 3 1 | 2 5 | 62 | | -0.426653 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027001 |
|
|||
|
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.021653 |
|
|||
|
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022588 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9954
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199397
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015514
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1397 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7670 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1348 % / 1.0982 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9499
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 61 | | 0.418919 |
|
|||
|
| 3 1 | 2 5 | 62 | | 0.894500 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.034540 |
|
|||
|
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045612 |
|
|||
|
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.039324 |
|
|||
|
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.035977 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198763
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022208
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7498 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.5256 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7806 % / 6.6938 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5184
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 46 | | -0.849466 |
|
|||
|
| 3 1 | 2 4 | 47 | | 0.383646 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.163713 |
|
|||
|
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.100453 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9517
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192380
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054679
|
|||
|
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= 0.409378
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.146113 3.975938
|
|||
|
2 0.409789 11.150930
|
|||
|
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= 0.409789
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.146113 3.975927
|
|||
|
2 0.409789 11.150915
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -124.110867495906831
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9759 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4037 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0805 % / 0.5157 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.9118
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 61 | | 0.898256 |
|
|||
|
| 3 1 | 2 5 | 62 | | -0.427047 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026860 |
|
|||
|
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.021597 |
|
|||
|
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022547 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9955
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199403
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015444
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1509 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7816 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1323 % / 1.0862 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0041
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 61 | | 0.419535 |
|
|||
|
| 3 1 | 2 5 | 62 | | 0.894284 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.034012 |
|
|||
|
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045441 |
|
|||
|
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.039275 |
|
|||
|
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.035943 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198778
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022076
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.146113
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.146446 3.984986
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.146446
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.146445 3.984978
|
|||
|
|
|||
|
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 -124.374210844155300
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9850 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4110 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0795 % / 0.5095 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.9917
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 61 | | 0.898050 |
|
|||
|
| 3 1 | 2 5 | 62 | | -0.427537 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026670 |
|
|||
|
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.021535 |
|
|||
|
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022482 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9955
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199410
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015349
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 21624
|
|||
|
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= 0.518318
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4252097229 11.5705451386
|
|||
|
2 0.5007356167 13.6257092532
|
|||
|
3 0.5097385353 13.8706911297
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -124.095446384293069
|
|||
|
@@ 4 2 -124.019920490470412
|
|||
|
@@ 4 3 -124.010917571890275
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5705 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 16.4283 %
|
|||
|
|
|||
|
Double Excitation Contribution : 83.5717 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4434
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 46 | | -0.178512 |
|
|||
|
| 3 2 | 1 1 | 31 | | -0.178512 |
|
|||
|
| 4 1 | 1 5 | 25 | | -0.292322 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.735458 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.358897 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.358897 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9735
|
|||
|
|
|||
|
Printed all single excitations greater than 0.081064
|
|||
|
|
|||
|
Printed all double excitations greater than 0.182835
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6257 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.2675 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.7325 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2329
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 46 | | -0.619530 |
|
|||
|
| 2 3 | 2 1 | 47 | | 0.255877 |
|
|||
|
| 3 2 | 1 1 | 31 | | 0.619530 |
|
|||
|
| 3 2 | 2 1 | 32 | | -0.255877 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.068659 |
|
|||
|
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.068659 |
|
|||
|
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.068659 |
|
|||
|
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.068659 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9578
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191068
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059102
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8707 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 84.1013 %
|
|||
|
|
|||
|
Double Excitation Contribution : 15.8987 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.3000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 46 | | 0.588844 |
|
|||
|
| 2 3 | 2 1 | 47 | | -0.242013 |
|
|||
|
| 3 2 | 1 1 | 31 | | 0.588844 |
|
|||
|
| 3 2 | 2 1 | 32 | | -0.242013 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.224793 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.103382 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.103382 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9394
|
|||
|
|
|||
|
Printed all single excitations greater than 0.183413
|
|||
|
|
|||
|
Printed all double excitations greater than 0.079746
|
|||
|
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= 0.509739
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.425299 11.572979
|
|||
|
2 0.500758 13.626314
|
|||
|
3 0.509763 13.871351
|
|||
|
|
|||
|
Converged root to diff. -0.000024 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -124.010893306824329
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5730 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 16.4426 %
|
|||
|
|
|||
|
Double Excitation Contribution : 83.5574 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4436
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 46 | | -0.178640 |
|
|||
|
| 3 2 | 1 1 | 31 | | -0.178640 |
|
|||
|
| 4 1 | 1 5 | 25 | | -0.292382 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.735375 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.358886 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.358886 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9735
|
|||
|
|
|||
|
Printed all single excitations greater than 0.081099
|
|||
|
|
|||
|
Printed all double excitations greater than 0.182819
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6263 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.2769 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.7231 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2348
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 46 | | -0.619567 |
|
|||
|
| 2 3 | 2 1 | 47 | | 0.255882 |
|
|||
|
| 3 2 | 1 1 | 31 | | 0.619567 |
|
|||
|
| 3 2 | 2 1 | 32 | | -0.255882 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.068593 |
|
|||
|
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.068593 |
|
|||
|
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.068593 |
|
|||
|
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.068593 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9579
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191078
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059070
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8714 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 84.1002 %
|
|||
|
|
|||
|
Double Excitation Contribution : 15.8998 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.2999
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 46 | | 0.588835 |
|
|||
|
| 2 3 | 2 1 | 47 | | -0.242004 |
|
|||
|
| 3 2 | 1 1 | 31 | | 0.588835 |
|
|||
|
| 3 2 | 2 1 | 32 | | -0.242004 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.224944 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.103467 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.103467 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9395
|
|||
|
|
|||
|
Printed all single excitations greater than 0.183412
|
|||
|
|
|||
|
Printed all double excitations greater than 0.079749
|
|||
|
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= 0.500758
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.425392 11.575502
|
|||
|
2 0.500777 13.626846
|
|||
|
|
|||
|
Converged root to diff. -0.000020 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -124.019878716974475
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5755 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 16.4590 %
|
|||
|
|
|||
|
Double Excitation Contribution : 83.5410 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4439
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 46 | | -0.178707 |
|
|||
|
| 3 2 | 1 1 | 31 | | -0.178707 |
|
|||
|
| 4 1 | 1 5 | 25 | | -0.292564 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.735270 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.358890 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.358890 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9735
|
|||
|
|
|||
|
Printed all single excitations greater than 0.081139
|
|||
|
|
|||
|
Printed all double excitations greater than 0.182802
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6268 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.2886 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.7114 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2372
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 46 | | -0.619611 |
|
|||
|
| 2 3 | 2 1 | 47 | | 0.255887 |
|
|||
|
| 3 2 | 1 1 | 31 | | 0.619611 |
|
|||
|
| 3 2 | 2 1 | 32 | | -0.255887 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.068509 |
|
|||
|
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.068509 |
|
|||
|
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.068509 |
|
|||
|
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.068509 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9579
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191090
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059030
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.425392
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.426149 11.596094
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.426149
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.426141 11.595896
|
|||
|
|
|||
|
Converged root to diff. 0.000007 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -124.094514762235619
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5959 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 16.6162 %
|
|||
|
|
|||
|
Double Excitation Contribution : 83.3838 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4464
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 46 | | -0.179837 |
|
|||
|
| 3 2 | 1 1 | 31 | | -0.179837 |
|
|||
|
| 4 1 | 1 5 | 25 | | -0.293590 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.734313 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.358808 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.358808 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9734
|
|||
|
|
|||
|
Printed all single excitations greater than 0.081526
|
|||
|
|
|||
|
Printed all double excitations greater than 0.182629
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 43188
|
|||
|
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= 0.517384
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4157818501 11.3139996708
|
|||
|
2 0.4861921100 13.2299603038
|
|||
|
3 0.5076542318 13.8139743481
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -124.104874257044983
|
|||
|
@@ 4 2 -124.034463997199751
|
|||
|
@@ 4 3 -124.013001875324591
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3140 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 22.3815 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.1141 % / 76.5044 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5370
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 46 | | 0.307438 |
|
|||
|
| 2 3 | 2 1 | 47 | | -0.126792 |
|
|||
|
| 3 2 | 1 1 | 31 | | -0.307438 |
|
|||
|
| 3 2 | 2 1 | 32 | | 0.126792 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.692836 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.349139 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.349139 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9721
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.094618
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.176203
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2300 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3468 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6040 % / 2.0492 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0572
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 46 | | 0.631866 |
|
|||
|
| 2 3 | 2 1 | 47 | | -0.265944 |
|
|||
|
| 3 2 | 1 1 | 31 | | 0.631866 |
|
|||
|
| 3 2 | 2 1 | 32 | | -0.265944 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.033787 |
|
|||
|
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.033787 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9707
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197329
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032577
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8140 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8979 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6166 % / 4.4856 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3127
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 46 | | 0.631444 |
|
|||
|
| 2 3 | 2 1 | 47 | | -0.260378 |
|
|||
|
| 3 2 | 1 1 | 31 | | -0.631444 |
|
|||
|
| 3 2 | 2 1 | 32 | | 0.260378 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.116018 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.055931 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.055931 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9761
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194831
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045176
|
|||
|
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= 0.507654
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.415899 11.317193
|
|||
|
2 0.486208 13.230393
|
|||
|
3 0.507678 13.814633
|
|||
|
|
|||
|
Converged root to diff. -0.000024 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -124.012977654945331
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3172 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 22.4217 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.1131 % / 76.4652 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5376
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 46 | | 0.307712 |
|
|||
|
| 2 3 | 2 1 | 47 | | -0.126912 |
|
|||
|
| 3 2 | 1 1 | 31 | | -0.307712 |
|
|||
|
| 3 2 | 2 1 | 32 | | 0.126912 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.692641 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.349071 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.349071 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9721
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.094703
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.176157
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2304 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3500 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6034 % / 2.0466 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0610
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 46 | | 0.631881 |
|
|||
|
| 2 3 | 2 1 | 47 | | -0.265945 |
|
|||
|
| 3 2 | 1 1 | 31 | | 0.631881 |
|
|||
|
| 3 2 | 2 1 | 32 | | -0.265945 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.033747 |
|
|||
|
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.033747 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9707
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197332
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032558
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8146 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8970 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6159 % / 4.4871 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3123
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 46 | | 0.631445 |
|
|||
|
| 2 3 | 2 1 | 47 | | -0.260375 |
|
|||
|
| 3 2 | 1 1 | 31 | | -0.631445 |
|
|||
|
| 3 2 | 2 1 | 32 | | 0.260375 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.116144 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.055995 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.055995 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9761
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194830
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045180
|
|||
|
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= 0.486208
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.416149 11.323991
|
|||
|
2 0.486234 13.231106
|
|||
|
|
|||
|
Converged root to diff. -0.000026 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -124.034421898261314
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3240 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 22.4950 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.1078 % / 76.3972 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5387
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 46 | | 0.308211 |
|
|||
|
| 2 3 | 2 1 | 47 | | -0.127129 |
|
|||
|
| 3 2 | 1 1 | 31 | | -0.308211 |
|
|||
|
| 3 2 | 2 1 | 32 | | 0.127129 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.692287 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.348996 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.348996 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9722
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.094858
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.176074
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2311 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3588 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6018 % / 2.0395 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0713
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 46 | | 0.631917 |
|
|||
|
| 2 3 | 2 1 | 47 | | -0.265938 |
|
|||
|
| 3 2 | 1 1 | 31 | | 0.631917 |
|
|||
|
| 3 2 | 2 1 | 32 | | -0.265938 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.033643 |
|
|||
|
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.033643 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9707
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197341
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032504
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.416149
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.416958 11.346006
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.416958
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.416951 11.345822
|
|||
|
|
|||
|
Converged root to diff. 0.000007 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -124.103704814138737
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3458 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 22.7998 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.0952 % / 76.1049 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5434
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 46 | | 0.310278 |
|
|||
|
| 2 3 | 2 1 | 47 | | -0.128026 |
|
|||
|
| 3 2 | 1 1 | 31 | | -0.310278 |
|
|||
|
| 3 2 | 2 1 | 32 | | 0.128026 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.690816 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.348530 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.348530 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9724
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.095498
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.175727
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -124.1475884411
|
|||
|
Total MP2 energy: -124.4967023348
|
|||
|
Total CC2 energy: -124.5011228777
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.3458138 | 9.41007 | 75897.362 | 97.32 |
|
|||
|
| ^1A1 | 2 | 0.4096928 | 11.14831 | 89917.167 | 97.65 |
|
|||
|
| ^1A1 | 3 | 0.5015309 | 13.64735 | 110073.311 | 95.06 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.3089039 | 8.40570 | 67796.560 | 99.44 |
|
|||
|
| ^3A1 | 2 | 0.3554450 | 9.67215 | 78011.169 | 99.67 |
|
|||
|
| ^3A1 | 3 | 0.4702027 | 12.79487 | 103197.559 | 98.47 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.2505598 | 6.81808 | 54991.517 | 97.19 |
|
|||
|
| ^1B1 | 2 | 0.4308301 | 11.72348 | 94556.274 | 96.93 |
|
|||
|
| ^1B1 | 3 | 0.5984724 | 16.28526 | 131349.504 | 94.12 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1408381 | 3.83240 | 30910.397 | 99.70 |
|
|||
|
| ^3B1 | 2 | 0.4099785 | 11.15608 | 89979.873 | 99.49 |
|
|||
|
| ^3B1 | 3 | 0.5766677 | 15.69193 | 126563.939 | 98.03 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.2505598 | 6.81808 | 54991.517 | 97.19 |
|
|||
|
| ^1B2 | 2 | 0.4308301 | 11.72348 | 94556.274 | 96.93 |
|
|||
|
| ^1B2 | 3 | 0.5984724 | 16.28526 | 131349.504 | 94.12 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1408381 | 3.83240 | 30910.397 | 99.70 |
|
|||
|
| ^3B2 | 2 | 0.4099785 | 11.15608 | 89979.873 | 99.49 |
|
|||
|
| ^3B2 | 3 | 0.5766677 | 15.69193 | 126563.939 | 98.03 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.5006024 | 13.62208 | 109869.532 | 94.65 |
|
|||
|
| ^1A2 | 2 | 0.5015304 | 13.64734 | 110073.200 | 94.07 |
|
|||
|
| ^1A2 | 3 | 0.6226967 | 16.94444 | 136666.126 | 93.76 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.4858138 | 13.21967 | 106623.809 | 98.34 |
|
|||
|
| ^3A2 | 2 | 0.4997563 | 13.59906 | 109683.834 | 98.09 |
|
|||
|
| ^3A2 | 3 | 0.6073803 | 16.52766 | 133304.570 | 99.58 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -124.1553090488
|
|||
|
2 ^1A1 -124.0914301172
|
|||
|
3 ^1A1 -123.9995919644
|
|||
|
1 ^3A1 -124.1922190206
|
|||
|
2 ^3A1 -124.1456778353
|
|||
|
3 ^3A1 -124.0309201975
|
|||
|
1 ^1B1 -124.2505630894
|
|||
|
2 ^1B1 -124.0702927870
|
|||
|
3 ^1B1 -123.9026504983
|
|||
|
1 ^3B1 -124.3602847464
|
|||
|
2 ^3B1 -124.0911444048
|
|||
|
3 ^3B1 -123.9244551356
|
|||
|
1 ^1B2 -124.2505630894
|
|||
|
2 ^1B2 -124.0702927870
|
|||
|
3 ^1B2 -123.9026504983
|
|||
|
1 ^3B2 -124.3602847464
|
|||
|
2 ^3B2 -124.0911444048
|
|||
|
3 ^3B2 -123.9244551356
|
|||
|
1 ^1A2 -124.0005204529
|
|||
|
2 ^1A2 -123.9995924717
|
|||
|
3 ^1A2 -123.8784261864
|
|||
|
1 ^3A2 -124.0153090531
|
|||
|
2 ^3A2 -124.0013665519
|
|||
|
3 ^3A2 -123.8937425611
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -124.1475884411
|
|||
|
Total RSTAR energy: -124.5011228777
|
|||
|
Total CCSD energy: -124.5090740965
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.3477522 | 9.46282 | 76322.777 | 95.46 |
|
|||
|
| ^1A1 | 2 | 0.4049597 | 11.01951 | 88878.388 | 92.94 |
|
|||
|
| ^1A1 | 3 | 0.4549165 | 12.37891 | 99842.624 | 35.50 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.3134107 | 8.52834 | 68785.703 | 99.04 |
|
|||
|
| ^3A1 | 2 | 0.3611248 | 9.82671 | 79257.733 | 99.33 |
|
|||
|
| ^3A1 | 3 | 0.4716507 | 12.83427 | 103515.369 | 98.32 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.2502454 | 6.80952 | 54922.515 | 94.94 |
|
|||
|
| ^1B1 | 2 | 0.4275617 | 11.63455 | 93838.946 | 91.90 |
|
|||
|
| ^1B1 | 3 | 0.6049153 | 16.46058 | 132763.571 | 80.08 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1461428 | 3.97675 | 32074.630 | 99.50 |
|
|||
|
| ^3B1 | 2 | 0.4126637 | 11.22915 | 90569.220 | 98.98 |
|
|||
|
| ^3B1 | 3 | 0.5859488 | 15.94448 | 128600.898 | 97.98 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.2502454 | 6.80952 | 54922.515 | 94.94 |
|
|||
|
| ^1B2 | 2 | 0.4275617 | 11.63455 | 93838.946 | 91.90 |
|
|||
|
| ^1B2 | 3 | 0.6049153 | 16.46058 | 132763.571 | 80.08 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1461428 | 3.97675 | 32074.630 | 99.50 |
|
|||
|
| ^3B2 | 2 | 0.4126637 | 11.22915 | 90569.220 | 98.98 |
|
|||
|
| ^3B2 | 3 | 0.5859488 | 15.94448 | 128600.898 | 97.98 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.4549172 | 12.37893 | 99842.795 | 27.03 |
|
|||
|
| ^1A2 | 2 | 0.5053448 | 13.75113 | 110910.371 | 94.06 |
|
|||
|
| ^1A2 | 3 | 0.5183175 | 14.10414 | 113757.545 | 79.07 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.4509367 | 12.27061 | 98969.169 | 45.17 |
|
|||
|
| ^3A2 | 2 | 0.4891346 | 13.31003 | 107352.645 | 98.21 |
|
|||
|
| ^3A2 | 3 | 0.5173840 | 14.07874 | 113552.667 | 92.00 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -124.1613219343
|
|||
|
2 ^1A1 -124.1041143615
|
|||
|
3 ^1A1 -124.0541576245
|
|||
|
1 ^3A1 -124.1956633701
|
|||
|
2 ^3A1 -124.1479492911
|
|||
|
3 ^3A1 -124.0374233681
|
|||
|
1 ^1B1 -124.2588287020
|
|||
|
2 ^1B1 -124.0815123933
|
|||
|
3 ^1B1 -123.9041587509
|
|||
|
1 ^3B1 -124.3629313256
|
|||
|
2 ^3B1 -124.0964103646
|
|||
|
3 ^3B1 -123.9231252882
|
|||
|
1 ^1B2 -124.2588287020
|
|||
|
2 ^1B2 -124.0815123933
|
|||
|
3 ^1B2 -123.9041587509
|
|||
|
1 ^3B2 -124.3629313256
|
|||
|
2 ^3B2 -124.0964103646
|
|||
|
3 ^3B2 -123.9231252882
|
|||
|
1 ^1A2 -124.0541568470
|
|||
|
2 ^1A2 -124.0037292596
|
|||
|
3 ^1A2 -123.9907565791
|
|||
|
1 ^3A2 -124.0581373765
|
|||
|
2 ^3A2 -124.0199394502
|
|||
|
3 ^3A2 -123.9916900738
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -124.1475884411
|
|||
|
Total RSTAR energy: -124.5090740965
|
|||
|
Total CC3 energy: -124.5206561072
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.3420863 | 9.30864 | 75079.265 | 94.54 |
|
|||
|
| ^1A1 | 2 | 0.4013007 | 10.91995 | 88075.313 | 90.79 |
|
|||
|
| ^1A1 | 3 | 0.4261406 | 11.59588 | 93527.053 | 22.97 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.3084297 | 8.39280 | 67692.493 | 98.83 |
|
|||
|
| ^3A1 | 2 | 0.3598304 | 9.79148 | 78973.636 | 99.21 |
|
|||
|
| ^3A1 | 3 | 0.4701412 | 12.79319 | 103184.071 | 97.55 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.2481745 | 6.75317 | 54468.013 | 94.29 |
|
|||
|
| ^1B1 | 2 | 0.4243332 | 11.54669 | 93130.373 | 90.39 |
|
|||
|
| ^1B1 | 3 | 0.5861973 | 15.95124 | 128655.434 | 31.86 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1464453 | 3.98498 | 32141.020 | 99.41 |
|
|||
|
| ^3B1 | 2 | 0.4097886 | 11.15092 | 89938.204 | 98.78 |
|
|||
|
| ^3B1 | 3 | 0.5787952 | 15.74982 | 127030.861 | 92.53 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.2481745 | 6.75317 | 54468.013 | 94.29 |
|
|||
|
| ^1B2 | 2 | 0.4243332 | 11.54669 | 93130.373 | 90.39 |
|
|||
|
| ^1B2 | 3 | 0.5861973 | 15.95124 | 128655.434 | 31.86 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1464453 | 3.98498 | 32141.020 | 99.41 |
|
|||
|
| ^3B2 | 2 | 0.4097886 | 11.15092 | 89938.204 | 98.78 |
|
|||
|
| ^3B2 | 3 | 0.5787952 | 15.74982 | 127030.861 | 92.53 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.4261413 | 11.59590 | 93527.214 | 16.62 |
|
|||
|
| ^1A2 | 2 | 0.5007774 | 13.62685 | 109907.932 | 91.29 |
|
|||
|
| ^1A2 | 3 | 0.5097628 | 13.87135 | 111880.002 | 84.10 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.4169513 | 11.34582 | 91510.230 | 22.80 |
|
|||
|
| ^3A2 | 2 | 0.4862342 | 13.23111 | 106716.073 | 97.36 |
|
|||
|
| ^3A2 | 3 | 0.5076785 | 13.81463 | 111422.540 | 94.90 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -124.1785698039
|
|||
|
2 ^1A1 -124.1193554514
|
|||
|
3 ^1A1 -124.0945154929
|
|||
|
1 ^3A1 -124.2122264137
|
|||
|
2 ^3A1 -124.1608257413
|
|||
|
3 ^3A1 -124.0505148846
|
|||
|
1 ^1B1 -124.2724815768
|
|||
|
2 ^1B1 -124.0963228997
|
|||
|
3 ^1B1 -123.9344588109
|
|||
|
1 ^3B1 -124.3742108442
|
|||
|
2 ^3B1 -124.1108674959
|
|||
|
3 ^3B1 -123.9418609104
|
|||
|
1 ^1B2 -124.2724815768
|
|||
|
2 ^1B2 -124.0963228997
|
|||
|
3 ^1B2 -123.9344588109
|
|||
|
1 ^3B2 -124.3742108442
|
|||
|
2 ^3B2 -124.1108674959
|
|||
|
3 ^3B2 -123.9418609104
|
|||
|
1 ^1A2 -124.0945147622
|
|||
|
2 ^1A2 -124.0198787170
|
|||
|
3 ^1A2 -124.0108933068
|
|||
|
1 ^3A2 -124.1037048141
|
|||
|
2 ^3A2 -124.0344218983
|
|||
|
3 ^3A2 -124.0129776549
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 27127.782 2753.554
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 16:27:35 2019
|
|||
|
Host name : nazare078.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 7 hours 32 minutes 9 seconds
|
|||
|
Total wall time used in DALTON: 45 minutes 54 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 16:27:35 2019
|
|||
|
Host name : nazare078.cluster
|