16225 lines
667 KiB
Plaintext
16225 lines
667 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Jan 22 20:06:08 2020
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Host name : nazare085.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ-FC
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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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.FREEZE
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2 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVQZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 2.700
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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: N2/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: 9.00000
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Number of symmetry independent centers: 2
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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-pVQZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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9 : 0.00000000 0.00000000 1.35000000 Isotope 1
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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| E C2z C2y C2x i Oxy Oxz Oyz
|
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
|
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* Character table
|
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|
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| E C2z C2y C2x i Oxy Oxz Oyz
|
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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B2g | 1 -1 1 -1 1 -1 1 -1
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B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
|
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|
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* Direct product table
|
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|
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
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B2u | B2u B1g Ag B3u B3g Au B1u B2g
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B1g | B1g B2u B3u Ag Au B3g B2g B1u
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B1u | B1u B2g B3g Au Ag B3u B2u B1g
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B2g | B2g B1u Au B3g B3u Ag B1g B2u
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B3g | B3g Au B1u B2g B2u B1g Ag B3u
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Au | Au B3g B2g B1u B1g B2u B3u Ag
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|
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Isotopic Masses
|
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|
---------------
|
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|
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F _1 18.998403
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F _2 18.998403
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|
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Total mass: 37.996806 amu
|
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Natural abundance: 100.000 %
|
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|
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Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
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|
|||
|
|
|||
|
Atoms and basis sets
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of atom types : 1
|
|||
|
Total number of atoms: 2
|
|||
|
|
|||
|
Basis set used is "cc-pVQZ" from the basis set library.
|
|||
|
|
|||
|
label atoms charge prim cont basis
|
|||
|
----------------------------------------------------------------------
|
|||
|
F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
|||
|
----------------------------------------------------------------------
|
|||
|
total: 2 18.0000 166 140
|
|||
|
----------------------------------------------------------------------
|
|||
|
Cartesian basis used.
|
|||
|
(Note that d, f, ... atomic GTOs are not all normalized.)
|
|||
|
|
|||
|
Threshold for neglecting AO integrals: 1.00D-12
|
|||
|
|
|||
|
|
|||
|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.3500000000
|
|||
|
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3500000000
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
|||
|
|
|||
|
Symmetry Ag ( 1)
|
|||
|
|
|||
|
1 F z [ 3 - 6 ]/2
|
|||
|
|
|||
|
Symmetry B3u ( 2)
|
|||
|
|
|||
|
2 F x [ 1 + 4 ]/2
|
|||
|
|
|||
|
Symmetry B2u ( 3)
|
|||
|
|
|||
|
3 F y [ 2 + 5 ]/2
|
|||
|
|
|||
|
Symmetry B1u ( 5)
|
|||
|
|
|||
|
4 F z [ 3 + 6 ]/2
|
|||
|
|
|||
|
Symmetry B2g ( 6)
|
|||
|
|
|||
|
5 F x [ 1 - 4 ]/2
|
|||
|
|
|||
|
Symmetry B3g ( 7)
|
|||
|
|
|||
|
6 F y [ 2 - 5 ]/2
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
F _1 F _2
|
|||
|
------ ------
|
|||
|
F _1: 0.000000
|
|||
|
F _2: 1.428778 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
|
|||
|
between atoms 2 and 1, "F _2" and "F _1".
|
|||
|
|
|||
|
Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: F _2 F _1 1.428778
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 19.391745 0.000000 1.000000 0.000000
|
|||
|
IC 19.391745 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 26061.55 MHz ( 0.869320 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 30.000000000000 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
|
|||
|
|
|||
|
|
|||
|
Symmetry Ag ( 1)
|
|||
|
|
|||
|
1 F s 1 + 2
|
|||
|
2 F s 3 + 4
|
|||
|
3 F s 5 + 6
|
|||
|
4 F s 7 + 8
|
|||
|
5 F s 9 + 10
|
|||
|
6 F pz 15 - 16
|
|||
|
7 F pz 21 - 22
|
|||
|
8 F pz 27 - 28
|
|||
|
9 F pz 33 - 34
|
|||
|
10 F dxx 35 + 36
|
|||
|
11 F dyy 41 + 42
|
|||
|
12 F dzz 45 + 46
|
|||
|
13 F dxx 47 + 48
|
|||
|
14 F dyy 53 + 54
|
|||
|
15 F dzz 57 + 58
|
|||
|
16 F dxx 59 + 60
|
|||
|
17 F dyy 65 + 66
|
|||
|
18 F dzz 69 + 70
|
|||
|
19 F fxxz 75 - 76
|
|||
|
20 F fyyz 85 - 86
|
|||
|
21 F fzzz 89 - 90
|
|||
|
22 F fxxz 95 - 96
|
|||
|
23 F fyyz 105 - 106
|
|||
|
24 F fzzz 109 - 110
|
|||
|
25 F g500 111 + 112
|
|||
|
26 F g500 117 + 118
|
|||
|
27 F g500 121 + 122
|
|||
|
28 F g500 131 + 132
|
|||
|
29 F g500 135 + 136
|
|||
|
30 F g500 139 + 140
|
|||
|
|
|||
|
|
|||
|
Symmetry B3u( 2)
|
|||
|
|
|||
|
31 F px 11 + 12
|
|||
|
32 F px 17 + 18
|
|||
|
33 F px 23 + 24
|
|||
|
34 F px 29 + 30
|
|||
|
35 F dxz 39 - 40
|
|||
|
36 F dxz 51 - 52
|
|||
|
37 F dxz 63 - 64
|
|||
|
38 F fxxx 71 + 72
|
|||
|
39 F fxyy 77 + 78
|
|||
|
40 F fxzz 81 + 82
|
|||
|
41 F fxxx 91 + 92
|
|||
|
42 F fxyy 97 + 98
|
|||
|
43 F fxzz 101 + 102
|
|||
|
44 F g500 115 - 116
|
|||
|
45 F g500 125 - 126
|
|||
|
46 F g500 129 - 130
|
|||
|
|
|||
|
|
|||
|
Symmetry B2u( 3)
|
|||
|
|
|||
|
47 F py 13 + 14
|
|||
|
48 F py 19 + 20
|
|||
|
49 F py 25 + 26
|
|||
|
50 F py 31 + 32
|
|||
|
51 F dyz 43 - 44
|
|||
|
52 F dyz 55 - 56
|
|||
|
53 F dyz 67 - 68
|
|||
|
54 F fxxy 73 + 74
|
|||
|
55 F fyyy 83 + 84
|
|||
|
56 F fyzz 87 + 88
|
|||
|
57 F fxxy 93 + 94
|
|||
|
58 F fyyy 103 + 104
|
|||
|
59 F fyzz 107 + 108
|
|||
|
60 F g500 119 - 120
|
|||
|
61 F g500 133 - 134
|
|||
|
62 F g500 137 - 138
|
|||
|
|
|||
|
|
|||
|
Symmetry B1g( 4)
|
|||
|
|
|||
|
63 F dxy 37 + 38
|
|||
|
64 F dxy 49 + 50
|
|||
|
65 F dxy 61 + 62
|
|||
|
66 F fxyz 79 - 80
|
|||
|
67 F fxyz 99 - 100
|
|||
|
68 F g500 113 + 114
|
|||
|
69 F g500 123 + 124
|
|||
|
70 F g500 127 + 128
|
|||
|
|
|||
|
|
|||
|
Symmetry B1u( 5)
|
|||
|
|
|||
|
71 F s 1 - 2
|
|||
|
72 F s 3 - 4
|
|||
|
73 F s 5 - 6
|
|||
|
74 F s 7 - 8
|
|||
|
75 F s 9 - 10
|
|||
|
76 F pz 15 + 16
|
|||
|
77 F pz 21 + 22
|
|||
|
78 F pz 27 + 28
|
|||
|
79 F pz 33 + 34
|
|||
|
80 F dxx 35 - 36
|
|||
|
81 F dyy 41 - 42
|
|||
|
82 F dzz 45 - 46
|
|||
|
83 F dxx 47 - 48
|
|||
|
84 F dyy 53 - 54
|
|||
|
85 F dzz 57 - 58
|
|||
|
86 F dxx 59 - 60
|
|||
|
87 F dyy 65 - 66
|
|||
|
88 F dzz 69 - 70
|
|||
|
89 F fxxz 75 + 76
|
|||
|
90 F fyyz 85 + 86
|
|||
|
91 F fzzz 89 + 90
|
|||
|
92 F fxxz 95 + 96
|
|||
|
93 F fyyz 105 + 106
|
|||
|
94 F fzzz 109 + 110
|
|||
|
95 F g500 111 - 112
|
|||
|
96 F g500 117 - 118
|
|||
|
97 F g500 121 - 122
|
|||
|
98 F g500 131 - 132
|
|||
|
99 F g500 135 - 136
|
|||
|
100 F g500 139 - 140
|
|||
|
|
|||
|
|
|||
|
Symmetry B2g( 6)
|
|||
|
|
|||
|
101 F px 11 - 12
|
|||
|
102 F px 17 - 18
|
|||
|
103 F px 23 - 24
|
|||
|
104 F px 29 - 30
|
|||
|
105 F dxz 39 + 40
|
|||
|
106 F dxz 51 + 52
|
|||
|
107 F dxz 63 + 64
|
|||
|
108 F fxxx 71 - 72
|
|||
|
109 F fxyy 77 - 78
|
|||
|
110 F fxzz 81 - 82
|
|||
|
111 F fxxx 91 - 92
|
|||
|
112 F fxyy 97 - 98
|
|||
|
113 F fxzz 101 - 102
|
|||
|
114 F g500 115 + 116
|
|||
|
115 F g500 125 + 126
|
|||
|
116 F g500 129 + 130
|
|||
|
|
|||
|
|
|||
|
Symmetry B3g( 7)
|
|||
|
|
|||
|
117 F py 13 - 14
|
|||
|
118 F py 19 - 20
|
|||
|
119 F py 25 - 26
|
|||
|
120 F py 31 - 32
|
|||
|
121 F dyz 43 + 44
|
|||
|
122 F dyz 55 + 56
|
|||
|
123 F dyz 67 + 68
|
|||
|
124 F fxxy 73 - 74
|
|||
|
125 F fyyy 83 - 84
|
|||
|
126 F fyzz 87 - 88
|
|||
|
127 F fxxy 93 - 94
|
|||
|
128 F fyyy 103 - 104
|
|||
|
129 F fyzz 107 - 108
|
|||
|
130 F g500 119 + 120
|
|||
|
131 F g500 133 + 134
|
|||
|
132 F g500 137 + 138
|
|||
|
|
|||
|
|
|||
|
Symmetry Au ( 8)
|
|||
|
|
|||
|
133 F dxy 37 - 38
|
|||
|
134 F dxy 49 - 50
|
|||
|
135 F dxy 61 - 62
|
|||
|
136 F fxyz 79 + 80
|
|||
|
137 F fxyz 99 + 100
|
|||
|
138 F g500 113 - 114
|
|||
|
139 F g500 123 - 124
|
|||
|
140 F g500 127 - 128
|
|||
|
|
|||
|
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
|||
|
|
|||
|
Symmetries of magnetic field: B3g(7) B2g(6) B1g(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
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
All dipole components are zero by symmetry
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
|
|||
|
HERMIT - Megabytes written: 71.348
|
|||
|
|
|||
|
Time used in TWOINT is 2.20 seconds
|
|||
|
Total CPU time used in HERMIT: 2.35 seconds
|
|||
|
Total wall time used in HERMIT: 0.80 seconds
|
|||
|
|
|||
|
|
|||
|
.----------------------------------.
|
|||
|
| End of Integral Section (HERMIT) |
|
|||
|
`----------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.--------------------------------------------.
|
|||
|
| Starting in Wave Function Section (SIRIUS) |
|
|||
|
`--------------------------------------------'
|
|||
|
|
|||
|
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
|||
|
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
|||
|
|
|||
|
*** Output from Huckel module :
|
|||
|
|
|||
|
Using EWMO model: F
|
|||
|
Using EHT model: T
|
|||
|
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 1
|
|||
|
-26.385499 -1.779386 -0.793208
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 2
|
|||
|
-0.798092
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 3
|
|||
|
-0.798092
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 5
|
|||
|
-26.385199 -1.458405 -0.568703
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 6
|
|||
|
-0.661908
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 7
|
|||
|
-0.661908
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 20:06:09 2020
|
|||
|
Host name : nazare085.cluster
|
|||
|
|
|||
|
Title lines from ".mol" input file:
|
|||
|
N2/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 EHT " input option
|
|||
|
|
|||
|
Wave function specification
|
|||
|
============================
|
|||
|
|
|||
|
For the specification of the Coupled Cluster: see later.
|
|||
|
|
|||
|
@ Wave function type --- CC ---
|
|||
|
@ Number of closed shell electrons 18
|
|||
|
@ Number of electrons in active shells 0
|
|||
|
@ Total charge of the molecule 0
|
|||
|
|
|||
|
@ Spin multiplicity and 2 M_S 1 0
|
|||
|
@ Total number of symmetries 8 (point group: D2h)
|
|||
|
@ Reference state symmetry 1 (irrep name : Ag )
|
|||
|
|
|||
|
Orbital specifications
|
|||
|
======================
|
|||
|
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
|||
|
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
|||
|
--- | --- --- --- --- --- --- --- ---
|
|||
|
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
|
|||
|
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 9 | 3 1 1 0 2 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
|
|||
|
|
|||
|
-Implicit frozen core calculation
|
|||
|
-Excitation energies calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***********************************************
|
|||
|
***** DIIS acceleration of SCF iterations *****
|
|||
|
***********************************************
|
|||
|
|
|||
|
C1-DIIS algorithm; max error vectors = 8
|
|||
|
|
|||
|
Automatic occupation of symmetries with 18 electrons.
|
|||
|
|
|||
|
Iter Total energy Error norm Delta(E) SCF occupation
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
|
|||
|
Calculating AOSUPINT
|
|||
|
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
|||
|
Threshold for discarding integrals : 1.00D-12 )
|
|||
|
CPU time used in FORMSUP is 0.24 seconds
|
|||
|
WALL time used in FORMSUP is 0.24 seconds
|
|||
|
@ 1 -198.644451870 2.15D+00 -1.99D+02 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 2.001709
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -198.759497239 4.36D-01 -1.15D-01 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.999968
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -198.765537849 8.74D-02 -6.04D-03 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 2.001674
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -198.766136752 3.24D-02 -5.99D-04 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 2.000910
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -198.766188467 6.80D-03 -5.17D-05 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 2.001167
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -198.766190754 7.88D-04 -2.29D-06 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 2.001115
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -198.766190796 8.17D-05 -4.25D-08 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 2.001118
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -198.766190797 8.78D-06 -4.55D-10 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 2.001117
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -198.766190797 8.26D-07 -7.39D-12 3 1 1 0 2 1 1 0
|
|||
|
|
|||
|
@ *** DIIS converged in 9 iterations !
|
|||
|
@ Converged SCF energy, gradient: -198.766190796802 8.26D-07
|
|||
|
- total time used in SIRFCK : 0.00 seconds
|
|||
|
|
|||
|
|
|||
|
*** SCF orbital energy analysis ***
|
|||
|
|
|||
|
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
|||
|
|
|||
|
Number of electrons : 18
|
|||
|
Orbital occupations : 3 1 1 0 2 1 1 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 Ag -26.42935165 -1.75617438 -0.74484598 0.45466481 0.65837485
|
|||
|
1.43650930 1.93499264 1.99199858 2.27445684 4.00973612
|
|||
|
4.13282117 5.07880152 5.20339896 5.29546335 6.41695953
|
|||
|
11.13962219 11.62549239 11.62679837 11.91403510 14.29516963
|
|||
|
14.69971196 14.89412756 14.98643438
|
|||
|
|
|||
|
2 B3u -0.80736319 0.55159144 1.40960006 2.07538458 4.11350340
|
|||
|
4.41668967 5.11655283 5.39917725 11.38523233 11.82981048
|
|||
|
14.28688435 14.80932546 15.12366513 15.28633982 31.29614106
|
|||
|
33.82451888
|
|||
|
|
|||
|
3 B2u -0.80736319 0.55159144 1.40960006 2.07538458 4.11350340
|
|||
|
4.41668967 5.11655283 5.39917725 11.38523233 11.82981048
|
|||
|
14.28688435 14.80932546 15.12366513 15.28633982 31.29614106
|
|||
|
33.82451888
|
|||
|
|
|||
|
4 B1g 1.43650930 4.13282117 5.20339896 11.62549239 11.91403510
|
|||
|
14.89412756 14.98643438 31.19510557
|
|||
|
|
|||
|
5 B1u -26.42911475 -1.50153724 0.07467061 0.53054810 0.90083909
|
|||
|
1.72372208 2.01791540 2.34105235 3.37462030 4.88908382
|
|||
|
5.09480579 5.38196215 5.39126585 6.07527153 7.50326836
|
|||
|
11.29522066 11.92100998 12.13474554 12.79958898 14.49014325
|
|||
|
14.90753776 15.42227976
|
|||
|
|
|||
|
6 B2g -0.66937774 0.66232865 2.11172203 2.34418606 4.56481461
|
|||
|
5.21535081 5.29845959 6.14150083 11.92733036 12.65526654
|
|||
|
14.38941038 14.90659581 15.19954726 16.21955440 31.53577390
|
|||
|
34.17303447
|
|||
|
|
|||
|
7 B3g -0.66937774 0.66232865 2.11172203 2.34418606 4.56481461
|
|||
|
5.21535081 5.29845959 6.14150083 11.92733036 12.65526654
|
|||
|
14.38941038 14.90659581 15.19954726 16.21955440 31.53577390
|
|||
|
34.17303447
|
|||
|
|
|||
|
8 Au 1.72372208 4.88908382 5.38196215 11.92100998 12.13474554
|
|||
|
14.90753776 15.42227976 31.36817394
|
|||
|
|
|||
|
E(LUMO) : 0.07467061 au (symmetry 5)
|
|||
|
- E(HOMO) : -0.66937774 au (symmetry 7)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.74404835 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.574 0.355
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -198.766190796802
|
|||
|
@ Nuclear repulsion: 30.000000000000
|
|||
|
@ Electronic energy: -228.766190796802
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000826177
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 20:06:09 2020
|
|||
|
Host name : nazare085.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 22Jan20 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (Ag )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :s 0.7082 -0.0058 0.0029 0.0874 -0.0223 -0.0000 0.1370
|
|||
|
2 F :s 0.0042 0.6505 0.1616 0.0568 -0.0454 -0.0000 0.9164
|
|||
|
3 F :s -0.0001 0.0017 -0.0053 -0.8673 0.2358 -0.0000 -1.3160
|
|||
|
4 F :s -0.0014 0.0049 -0.0048 0.0440 0.0189 0.0000 1.7100
|
|||
|
5 F :s -0.0018 -0.0304 0.1003 3.1051 -0.5251 0.0000 1.7349
|
|||
|
6 F :pz -0.0047 -0.0817 0.6352 -0.0872 -0.2437 0.0000 0.0443
|
|||
|
7 F :pz 0.0023 -0.0035 -0.0078 0.1085 0.6072 -0.0000 0.6079
|
|||
|
8 F :pz 0.0029 0.0039 0.0240 -0.5416 -2.7452 0.0000 -2.7812
|
|||
|
9 F :pz 0.0011 0.0123 -0.0119 0.3030 1.3440 -0.0000 0.6196
|
|||
|
10 F :dxx -0.0006 0.0013 0.0008 -0.0317 0.0067 -0.0036 -0.0423
|
|||
|
11 F :dyy -0.0006 0.0013 0.0008 -0.0317 0.0067 0.0036 -0.0423
|
|||
|
12 F :dzz -0.0001 0.0018 -0.0023 -0.0323 0.0108 0.0000 -0.0444
|
|||
|
13 F :dxx 0.0013 -0.0019 0.0001 -0.0593 0.0161 -0.0272 -0.0728
|
|||
|
14 F :dyy 0.0013 -0.0019 0.0001 -0.0593 0.0161 0.0272 -0.0728
|
|||
|
15 F :dzz -0.0008 0.0006 -0.0026 -0.0607 0.0151 -0.0000 -0.1445
|
|||
|
16 F :dxx 0.0001 0.0007 -0.0036 -0.5710 0.1563 -0.3511 -0.5331
|
|||
|
17 F :dyy 0.0001 0.0007 -0.0036 -0.5710 0.1563 0.3511 -0.5331
|
|||
|
18 F :dzz 0.0001 0.0072 -0.0225 -0.5765 0.1723 -0.0000 -0.9922
|
|||
|
19 F :fxxz -0.0001 0.0000 -0.0001 0.0031 0.0128 -0.0009 0.0113
|
|||
|
20 F :fyyz -0.0001 0.0000 -0.0001 0.0031 0.0128 0.0009 0.0113
|
|||
|
21 F :fzzz -0.0001 -0.0002 0.0007 0.0031 0.0121 -0.0000 0.0147
|
|||
|
22 F :fxxz -0.0001 -0.0002 -0.0026 0.0572 0.2823 0.0096 0.3032
|
|||
|
23 F :fyyz -0.0001 -0.0002 -0.0026 0.0572 0.2823 -0.0096 0.3032
|
|||
|
24 F :fzzz -0.0002 -0.0026 0.0014 0.0563 0.2847 -0.0000 0.2781
|
|||
|
25 F :g500 -0.0002 0.0002 0.0001 -0.0106 0.0028 0.0074 -0.0187
|
|||
|
26 F :g500 -0.0003 0.0004 0.0002 -0.0213 0.0055 -0.0000 -0.0374
|
|||
|
27 F :g500 -0.0001 0.0005 -0.0001 -0.0203 0.0035 0.0068 -0.0269
|
|||
|
28 F :g500 -0.0002 0.0002 0.0001 -0.0106 0.0028 -0.0074 -0.0187
|
|||
|
29 F :g500 -0.0001 0.0005 -0.0001 -0.0203 0.0035 -0.0068 -0.0269
|
|||
|
30 F :g500 0.0000 0.0006 -0.0007 -0.0105 0.0034 0.0000 -0.0078
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13
|
|||
|
1 F :s -0.1925 0.0094 0.0743 0.0000 -0.3745 -0.0000
|
|||
|
2 F :s -1.0550 0.1333 0.0183 0.0000 -0.8211 -0.0000
|
|||
|
3 F :s 1.9185 -0.1521 -1.3254 0.0000 5.0042 0.0000
|
|||
|
4 F :s -1.8423 0.3349 2.3142 -0.0000 -8.0936 -0.0000
|
|||
|
5 F :s -3.1804 -0.0857 0.5534 -0.0000 -2.6169 -0.0000
|
|||
|
6 F :pz -0.0298 -0.7409 0.4642 0.0000 0.2997 0.0000
|
|||
|
7 F :pz 0.4274 -1.6821 -0.5526 0.0000 -0.5612 -0.0000
|
|||
|
8 F :pz -1.7632 6.8082 2.2946 -0.0000 3.0525 -0.0000
|
|||
|
9 F :pz 0.5518 -0.6971 -0.2843 -0.0000 -0.3262 -0.0000
|
|||
|
10 F :dxx 0.0649 -0.0023 -0.0558 -0.0025 0.1541 0.0738
|
|||
|
11 F :dyy 0.0649 -0.0023 -0.0558 0.0025 0.1541 -0.0738
|
|||
|
12 F :dzz 0.0623 -0.0022 0.0118 0.0000 0.1643 0.0000
|
|||
|
13 F :dxx 0.1603 -0.0053 -0.0720 -0.0063 0.3764 0.0222
|
|||
|
14 F :dyy 0.1603 -0.0053 -0.0720 0.0063 0.3764 -0.0222
|
|||
|
15 F :dzz 0.0847 -0.0219 -0.1814 -0.0000 0.3584 -0.0000
|
|||
|
16 F :dxx 1.2559 -0.0211 -0.2146 -0.0334 1.3167 -0.2344
|
|||
|
17 F :dyy 1.2559 -0.0211 -0.2146 0.0334 1.3167 0.2344
|
|||
|
18 F :dzz 0.7510 -0.1226 -0.4861 -0.0000 1.2991 0.0000
|
|||
|
19 F :fxxz 0.0053 -0.0286 -0.0273 0.0344 -0.0336 0.0011
|
|||
|
20 F :fyyz 0.0053 -0.0286 -0.0273 -0.0344 -0.0336 -0.0011
|
|||
|
21 F :fzzz 0.0087 -0.0284 -0.0134 -0.0000 -0.0296 -0.0000
|
|||
|
22 F :fxxz 0.1931 -0.7359 -0.2179 -0.3502 -0.4316 -0.0250
|
|||
|
23 F :fyyz 0.1931 -0.7359 -0.2179 0.3502 -0.4316 0.0250
|
|||
|
24 F :fzzz 0.1848 -0.7719 -0.4776 0.0000 -0.4758 0.0000
|
|||
|
25 F :g500 0.0195 -0.0032 -0.0290 -0.0014 0.0544 0.0478
|
|||
|
26 F :g500 0.0390 -0.0063 -0.0581 -0.0000 0.1088 -0.0000
|
|||
|
27 F :g500 0.0453 0.0027 -0.0064 0.0041 0.1129 0.0495
|
|||
|
28 F :g500 0.0195 -0.0032 -0.0290 0.0014 0.0544 -0.0478
|
|||
|
29 F :g500 0.0453 0.0027 -0.0064 -0.0041 0.1129 -0.0495
|
|||
|
30 F :g500 0.0287 0.0022 0.0226 0.0000 0.0605 0.0000
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B3u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :px 0.6872 0.3413 -0.1695 -0.7073 -0.0727 -0.0000 -0.5810
|
|||
|
2 F :px -0.0059 -0.5017 -0.1218 -1.6153 0.3273 -0.0000 1.2612
|
|||
|
3 F :px 0.0019 2.3817 0.5411 6.9707 -1.6327 0.0000 -6.8624
|
|||
|
4 F :px -0.0194 -1.0926 -0.0700 -0.6739 0.2055 -0.0000 0.6708
|
|||
|
5 F :dxz -0.0015 0.0001 -0.0093 0.0021 -0.0314 -0.0000 0.0220
|
|||
|
6 F :dxz -0.0029 -0.0031 -0.0557 0.0073 0.0322 0.0000 0.0226
|
|||
|
7 F :dxz -0.0110 -0.0227 -0.6205 0.1504 0.1863 0.0000 -0.1048
|
|||
|
8 F :fxxx 0.0001 -0.0124 -0.0034 -0.0315 0.0217 0.0140 0.0712
|
|||
|
9 F :fxyy 0.0001 -0.0124 -0.0034 -0.0315 0.0217 -0.0420 0.0712
|
|||
|
10 F :fxzz 0.0008 -0.0113 0.0002 -0.0322 -0.0217 -0.0000 0.0762
|
|||
|
11 F :fxxx -0.0011 -0.2474 -0.0559 -0.7549 0.1149 -0.1497 1.0432
|
|||
|
12 F :fxyy -0.0011 -0.2474 -0.0559 -0.7549 0.1149 0.4491 1.0432
|
|||
|
13 F :fxzz 0.0031 -0.2510 -0.0669 -0.7589 0.6268 -0.0000 0.9771
|
|||
|
14 F :g500 -0.0001 0.0008 0.0110 -0.0025 -0.0240 0.0012 0.0143
|
|||
|
15 F :g500 -0.0001 0.0008 0.0110 -0.0025 -0.0240 -0.0035 0.0143
|
|||
|
16 F :g500 -0.0004 0.0012 0.0119 -0.0012 -0.0326 -0.0000 0.0100
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 F :px 0.0516 0.4032 0.0000 5.3019
|
|||
|
2 F :px -0.0827 -0.3062 -0.0000 -2.5203
|
|||
|
3 F :px 0.6528 -0.0456 -0.0000 -5.8087
|
|||
|
4 F :px -0.0672 -0.1055 -0.0000 -1.0764
|
|||
|
5 F :dxz 0.1464 0.0177 0.0000 -0.0170
|
|||
|
6 F :dxz 0.0489 0.1244 -0.0000 0.2273
|
|||
|
7 F :dxz -0.4428 0.0021 -0.0000 -0.0012
|
|||
|
8 F :fxxx -0.0096 0.0117 -0.0009 0.0549
|
|||
|
9 F :fxyy -0.0096 0.0117 0.0028 0.0549
|
|||
|
10 F :fxzz -0.0133 -0.0011 0.0000 0.0063
|
|||
|
11 F :fxxx -0.1369 -0.0066 -0.0019 0.5628
|
|||
|
12 F :fxyy -0.1369 -0.0066 0.0056 0.5628
|
|||
|
13 F :fxzz -0.0128 -0.0488 0.0000 0.5743
|
|||
|
14 F :g500 0.0884 0.1464 -0.1441 -0.0423
|
|||
|
15 F :g500 0.0884 0.1464 0.4324 -0.0423
|
|||
|
16 F :g500 0.1015 -0.2259 0.0000 -0.0107
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :py 0.6872 0.3413 -0.1695 -0.7073 -0.0727 0.0000 -0.5810
|
|||
|
2 F :py -0.0059 -0.5017 -0.1218 -1.6153 0.3273 -0.0000 1.2612
|
|||
|
3 F :py 0.0019 2.3817 0.5411 6.9707 -1.6327 0.0000 -6.8624
|
|||
|
4 F :py -0.0194 -1.0926 -0.0700 -0.6739 0.2055 -0.0000 0.6708
|
|||
|
5 F :dyz -0.0015 0.0001 -0.0093 0.0021 -0.0314 -0.0000 0.0220
|
|||
|
6 F :dyz -0.0029 -0.0031 -0.0557 0.0073 0.0322 0.0000 0.0226
|
|||
|
7 F :dyz -0.0110 -0.0227 -0.6205 0.1504 0.1863 0.0000 -0.1048
|
|||
|
8 F :fxxy 0.0001 -0.0124 -0.0034 -0.0315 0.0217 -0.0420 0.0712
|
|||
|
9 F :fyyy 0.0001 -0.0124 -0.0034 -0.0315 0.0217 0.0140 0.0712
|
|||
|
10 F :fyzz 0.0008 -0.0113 0.0002 -0.0322 -0.0217 -0.0000 0.0762
|
|||
|
11 F :fxxy -0.0011 -0.2474 -0.0559 -0.7549 0.1149 0.4491 1.0432
|
|||
|
12 F :fyyy -0.0011 -0.2474 -0.0559 -0.7549 0.1149 -0.1497 1.0432
|
|||
|
13 F :fyzz 0.0031 -0.2510 -0.0669 -0.7589 0.6268 -0.0000 0.9771
|
|||
|
14 F :g500 -0.0001 0.0008 0.0110 -0.0025 -0.0240 -0.0035 0.0143
|
|||
|
15 F :g500 -0.0001 0.0008 0.0110 -0.0025 -0.0240 0.0012 0.0143
|
|||
|
16 F :g500 -0.0004 0.0012 0.0119 -0.0012 -0.0326 -0.0000 0.0100
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 F :py 0.0516 0.4032 0.0000 5.3019
|
|||
|
2 F :py -0.0827 -0.3062 -0.0000 -2.5203
|
|||
|
3 F :py 0.6528 -0.0456 -0.0000 -5.8087
|
|||
|
4 F :py -0.0672 -0.1055 -0.0000 -1.0764
|
|||
|
5 F :dyz 0.1464 0.0177 0.0000 -0.0170
|
|||
|
6 F :dyz 0.0489 0.1244 -0.0000 0.2273
|
|||
|
7 F :dyz -0.4428 0.0021 -0.0000 -0.0012
|
|||
|
8 F :fxxy -0.0096 0.0117 0.0028 0.0549
|
|||
|
9 F :fyyy -0.0096 0.0117 -0.0009 0.0549
|
|||
|
10 F :fyzz -0.0133 -0.0011 0.0000 0.0063
|
|||
|
11 F :fxxy -0.1369 -0.0066 0.0056 0.5628
|
|||
|
12 F :fyyy -0.1369 -0.0066 -0.0019 0.5628
|
|||
|
13 F :fyzz -0.0128 -0.0488 0.0000 0.5743
|
|||
|
14 F :g500 0.0884 0.1464 0.4324 -0.0423
|
|||
|
15 F :g500 0.0884 0.1464 -0.1441 -0.0423
|
|||
|
16 F :g500 0.1015 -0.2259 0.0000 -0.0107
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (B1g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :dxy 0.0072 0.0050 0.1476 -0.0101 0.0000 -0.1814 0.0027
|
|||
|
2 F :dxy 0.0544 0.0126 0.0444 0.0542 -0.0000 4.0153 0.0539
|
|||
|
3 F :dxy 0.7021 0.0667 -0.4688 -0.0188 -0.0000 0.1070 -0.0238
|
|||
|
4 F :fxyz 0.0018 -0.0688 0.0022 0.0271 0.0000 -0.0174 0.8071
|
|||
|
5 F :fxyz -0.0191 0.7003 -0.0500 0.0307 0.0000 0.0143 -0.3204
|
|||
|
6 F :g500 -0.0149 0.0029 0.0956 -0.0818 -0.2041 -0.5079 -0.0014
|
|||
|
7 F :g500 -0.0149 0.0029 0.0956 -0.0818 0.2041 -0.5079 -0.0014
|
|||
|
8 F :g500 -0.0137 -0.0082 0.0990 0.4533 0.0000 -0.5117 -0.0312
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :dxy -3.7849
|
|||
|
2 F :dxy 15.3294
|
|||
|
3 F :dxy -0.4324
|
|||
|
6 F :g500 -1.6348
|
|||
|
7 F :g500 -1.6348
|
|||
|
8 F :g500 -1.6390
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 5 (B1u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :s 0.7082 -0.0041 0.0014 0.0398 0.0889 0.0000 0.1174
|
|||
|
2 F :s 0.0041 0.7071 -0.2170 0.0340 0.1359 0.0000 0.6984
|
|||
|
3 F :s -0.0001 0.0096 -0.0170 -0.3747 -1.0975 0.0000 -1.1450
|
|||
|
4 F :s -0.0014 0.0010 0.0328 0.2138 -1.0298 -0.0000 1.5256
|
|||
|
5 F :s -0.0014 0.0059 -0.3505 0.3662 8.4613 0.0000 0.5820
|
|||
|
6 F :pz -0.0047 0.0923 0.7011 -0.3811 0.0994 -0.0000 0.6240
|
|||
|
7 F :pz 0.0027 -0.0006 0.0446 0.3442 -0.2920 -0.0000 0.8509
|
|||
|
8 F :pz 0.0020 -0.0121 -0.2229 -1.7696 1.3639 0.0000 -4.0701
|
|||
|
9 F :pz 0.0010 -0.0114 0.4300 1.5117 -2.7668 -0.0000 1.0058
|
|||
|
10 F :dxx -0.0006 0.0022 -0.0019 -0.0146 -0.0328 -0.0029 -0.0380
|
|||
|
11 F :dyy -0.0006 0.0022 -0.0019 -0.0146 -0.0328 0.0029 -0.0380
|
|||
|
12 F :dzz -0.0001 0.0005 -0.0000 -0.0135 -0.0363 -0.0000 -0.0359
|
|||
|
13 F :dxx 0.0013 -0.0009 -0.0018 -0.0251 -0.0766 -0.0367 -0.0724
|
|||
|
14 F :dyy 0.0013 -0.0009 -0.0018 -0.0251 -0.0766 0.0367 -0.0724
|
|||
|
15 F :dzz -0.0008 -0.0001 0.0008 -0.0254 -0.0874 0.0000 -0.1014
|
|||
|
16 F :dxx 0.0000 0.0048 -0.0009 -0.1852 -0.9665 -0.3948 -0.4486
|
|||
|
17 F :dyy 0.0000 0.0048 -0.0009 -0.1852 -0.9665 0.3948 -0.4486
|
|||
|
18 F :dzz 0.0003 0.0002 0.0009 -0.2975 -0.8975 -0.0000 -1.0084
|
|||
|
19 F :fxxz -0.0001 -0.0000 0.0018 0.0116 -0.0059 0.0011 0.0279
|
|||
|
20 F :fyyz -0.0001 -0.0000 0.0018 0.0116 -0.0059 -0.0011 0.0279
|
|||
|
21 F :fzzz -0.0001 0.0002 0.0020 0.0090 -0.0045 -0.0000 0.0222
|
|||
|
22 F :fxxz -0.0000 0.0005 0.0255 0.1775 -0.1328 -0.0085 0.4368
|
|||
|
23 F :fyyz -0.0000 0.0005 0.0255 0.1775 -0.1328 0.0085 0.4368
|
|||
|
24 F :fzzz -0.0001 0.0011 0.0270 0.1893 -0.1371 -0.0000 0.4717
|
|||
|
25 F :g500 -0.0002 0.0004 -0.0005 -0.0055 -0.0108 0.0082 -0.0165
|
|||
|
26 F :g500 -0.0003 0.0009 -0.0010 -0.0109 -0.0217 0.0000 -0.0331
|
|||
|
27 F :g500 -0.0001 0.0006 -0.0003 -0.0070 -0.0264 0.0080 -0.0186
|
|||
|
28 F :g500 -0.0002 0.0004 -0.0005 -0.0055 -0.0108 -0.0082 -0.0165
|
|||
|
29 F :g500 -0.0001 0.0006 -0.0003 -0.0070 -0.0264 -0.0080 -0.0186
|
|||
|
30 F :g500 0.0000 0.0001 0.0002 -0.0033 -0.0134 -0.0000 -0.0070
|
|||
|
|
|||
|
Orbital 8 9 10 11 12
|
|||
|
1 F :s 0.1982 -0.0618 -0.0000 0.2041 -0.0000
|
|||
|
2 F :s 1.1374 -0.3312 -0.0000 0.3828 0.0000
|
|||
|
3 F :s -2.3051 1.1908 -0.0000 -2.8661 0.0000
|
|||
|
4 F :s 0.9190 -1.5634 0.0000 4.7666 -0.0000
|
|||
|
5 F :s 8.8956 -0.0093 -0.0000 0.9717 -0.0000
|
|||
|
6 F :pz -0.1691 0.0287 -0.0000 -0.3281 -0.0000
|
|||
|
7 F :pz -0.4135 3.2936 -0.0000 0.7410 0.0000
|
|||
|
8 F :pz 1.9059 -12.8741 0.0000 -4.8089 -0.0000
|
|||
|
9 F :pz -2.1769 -0.0174 0.0000 0.7353 0.0000
|
|||
|
10 F :dxx -0.0681 0.0311 -0.0251 -0.1055 -0.0752
|
|||
|
11 F :dyy -0.0681 0.0311 0.0251 -0.1055 0.0752
|
|||
|
12 F :dzz -0.0658 0.0068 0.0000 -0.0496 0.0000
|
|||
|
13 F :dxx -0.1876 0.0473 -0.0083 -0.2186 -0.0056
|
|||
|
14 F :dyy -0.1876 0.0473 0.0083 -0.2186 0.0056
|
|||
|
15 F :dzz -0.1392 0.1970 0.0000 -0.2032 -0.0000
|
|||
|
16 F :dxx -1.7996 0.2819 0.0459 -0.6308 0.2868
|
|||
|
17 F :dyy -1.7996 0.2819 -0.0459 -0.6308 -0.2868
|
|||
|
18 F :dzz -1.1662 2.0771 -0.0000 -0.9822 0.0000
|
|||
|
19 F :fxxz -0.0099 0.0262 -0.0280 0.0638 0.0111
|
|||
|
20 F :fyyz -0.0099 0.0262 0.0280 0.0638 -0.0111
|
|||
|
21 F :fzzz -0.0064 0.0258 -0.0000 0.0547 0.0000
|
|||
|
22 F :fxxz -0.1927 1.2684 0.3628 0.7263 -0.1518
|
|||
|
23 F :fyyz -0.1927 1.2684 -0.3628 0.7263 0.1518
|
|||
|
24 F :fzzz -0.2044 1.2871 -0.0000 0.7607 0.0000
|
|||
|
25 F :g500 -0.0210 0.0198 -0.0169 -0.0430 -0.0477
|
|||
|
26 F :g500 -0.0419 0.0397 -0.0000 -0.0859 -0.0000
|
|||
|
27 F :g500 -0.0569 0.0079 -0.0117 -0.0447 -0.0525
|
|||
|
28 F :g500 -0.0210 0.0198 0.0169 -0.0430 0.0477
|
|||
|
29 F :g500 -0.0569 0.0079 0.0117 -0.0447 0.0525
|
|||
|
30 F :g500 -0.0308 -0.0095 0.0000 -0.0082 0.0000
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 6 (B2g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :px 0.7469 -0.3051 -0.4228 0.5117 0.0000 0.6434 -0.0908
|
|||
|
2 F :px -0.0032 0.5719 -1.0838 1.5220 -0.0000 -1.4630 0.5094
|
|||
|
3 F :px -0.0049 -2.6489 4.6748 -6.3454 0.0000 7.4395 -2.6009
|
|||
|
4 F :px 0.0119 1.6500 -1.0085 0.5686 0.0000 -0.8595 0.4402
|
|||
|
5 F :dxz -0.0000 0.0025 0.0008 -0.0026 0.0000 0.0332 0.1460
|
|||
|
6 F :dxz -0.0002 0.0012 0.0877 0.0676 -0.0000 -0.0018 -0.0064
|
|||
|
7 F :dxz 0.0019 -0.0059 0.7927 0.7153 -0.0000 -0.1660 -0.4585
|
|||
|
8 F :fxxx 0.0002 0.0125 -0.0200 0.0254 0.0134 -0.0715 0.0191
|
|||
|
9 F :fxyy 0.0002 0.0125 -0.0200 0.0254 -0.0403 -0.0715 0.0191
|
|||
|
10 F :fxzz 0.0007 0.0120 -0.0210 0.0256 -0.0000 -0.0664 0.0335
|
|||
|
11 F :fxxx 0.0003 0.2734 -0.5023 0.6794 -0.1518 -1.0752 0.4044
|
|||
|
12 F :fxyy 0.0003 0.2734 -0.5023 0.6794 0.4555 -1.0752 0.4044
|
|||
|
13 F :fxzz 0.0011 0.2712 -0.4865 0.6978 -0.0000 -1.1366 0.1410
|
|||
|
14 F :g500 0.0000 0.0010 -0.0176 -0.0163 -0.0004 0.0244 0.0942
|
|||
|
15 F :g500 0.0000 0.0010 -0.0176 -0.0163 0.0011 0.0244 0.0942
|
|||
|
16 F :g500 0.0001 0.0015 -0.0160 -0.0131 0.0000 0.0161 0.0849
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 F :px -0.0113 0.0000 0.7873 5.2127
|
|||
|
2 F :px 0.5608 -0.0000 -0.3622 -2.3727
|
|||
|
3 F :px -2.1285 -0.0000 -1.0958 -6.0476
|
|||
|
4 F :px -0.0679 -0.0000 -0.1697 -0.9691
|
|||
|
5 F :dxz -0.1006 0.0000 0.0195 0.0029
|
|||
|
6 F :dxz 0.0752 -0.0000 -0.0643 -0.2471
|
|||
|
7 F :dxz 0.9812 -0.0000 0.1893 -0.0169
|
|||
|
8 F :fxxx -0.0025 0.0029 0.0486 0.0261
|
|||
|
9 F :fxyy -0.0025 -0.0087 0.0486 0.0261
|
|||
|
10 F :fxzz 0.0397 0.0000 -0.0962 0.0895
|
|||
|
11 F :fxxx 0.3820 0.0002 0.1153 0.5969
|
|||
|
12 F :fxyy 0.3820 -0.0006 0.1153 0.5969
|
|||
|
13 F :fxzz -0.3336 0.0000 0.0393 0.5881
|
|||
|
14 F :g500 -0.0601 -0.1445 -0.1611 0.0523
|
|||
|
15 F :g500 -0.0601 0.4335 -0.1611 0.0523
|
|||
|
16 F :g500 -0.0828 0.0000 0.2144 0.0072
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 7 (B3g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :py 0.7469 -0.3051 -0.4228 0.5117 0.0000 0.6434 -0.0908
|
|||
|
2 F :py -0.0032 0.5719 -1.0838 1.5220 -0.0000 -1.4630 0.5094
|
|||
|
3 F :py -0.0049 -2.6489 4.6748 -6.3454 0.0000 7.4395 -2.6009
|
|||
|
4 F :py 0.0119 1.6500 -1.0085 0.5686 0.0000 -0.8595 0.4402
|
|||
|
5 F :dyz -0.0000 0.0025 0.0008 -0.0026 0.0000 0.0332 0.1460
|
|||
|
6 F :dyz -0.0002 0.0012 0.0877 0.0676 0.0000 -0.0018 -0.0064
|
|||
|
7 F :dyz 0.0019 -0.0059 0.7927 0.7153 -0.0000 -0.1660 -0.4585
|
|||
|
8 F :fxxy 0.0002 0.0125 -0.0200 0.0254 -0.0403 -0.0715 0.0191
|
|||
|
9 F :fyyy 0.0002 0.0125 -0.0200 0.0254 0.0134 -0.0715 0.0191
|
|||
|
10 F :fyzz 0.0007 0.0120 -0.0210 0.0256 -0.0000 -0.0664 0.0335
|
|||
|
11 F :fxxy 0.0003 0.2734 -0.5023 0.6794 0.4555 -1.0752 0.4044
|
|||
|
12 F :fyyy 0.0003 0.2734 -0.5023 0.6794 -0.1518 -1.0752 0.4044
|
|||
|
13 F :fyzz 0.0011 0.2712 -0.4865 0.6978 -0.0000 -1.1366 0.1410
|
|||
|
14 F :g500 0.0000 0.0010 -0.0176 -0.0163 0.0011 0.0244 0.0942
|
|||
|
15 F :g500 0.0000 0.0010 -0.0176 -0.0163 -0.0004 0.0244 0.0942
|
|||
|
16 F :g500 0.0001 0.0015 -0.0160 -0.0131 0.0000 0.0161 0.0849
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 F :py -0.0113 0.0000 0.7873 5.2127
|
|||
|
2 F :py 0.5608 -0.0000 -0.3622 -2.3727
|
|||
|
3 F :py -2.1285 -0.0000 -1.0958 -6.0476
|
|||
|
4 F :py -0.0679 -0.0000 -0.1697 -0.9691
|
|||
|
5 F :dyz -0.1006 0.0000 0.0195 0.0029
|
|||
|
6 F :dyz 0.0752 -0.0000 -0.0643 -0.2471
|
|||
|
7 F :dyz 0.9812 -0.0000 0.1893 -0.0169
|
|||
|
8 F :fxxy -0.0025 -0.0087 0.0486 0.0261
|
|||
|
9 F :fyyy -0.0025 0.0029 0.0486 0.0261
|
|||
|
10 F :fyzz 0.0397 0.0000 -0.0962 0.0895
|
|||
|
11 F :fxxy 0.3820 -0.0006 0.1153 0.5969
|
|||
|
12 F :fyyy 0.3820 0.0002 0.1153 0.5969
|
|||
|
13 F :fyzz -0.3336 0.0000 0.0393 0.5881
|
|||
|
14 F :g500 -0.0601 0.4335 -0.1611 0.0523
|
|||
|
15 F :g500 -0.0601 -0.1445 -0.1611 0.0523
|
|||
|
16 F :g500 -0.0828 0.0000 0.2144 0.0072
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 8 (Au )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :dxy 0.0058 -0.0502 0.1504 0.0000 0.0050 -0.1924 0.0473
|
|||
|
2 F :dxy 0.0735 -0.0165 0.0112 -0.0000 -0.0935 4.0040 -0.7762
|
|||
|
3 F :dxy 0.7896 0.0917 -0.5735 -0.0000 0.0394 0.1280 -0.0790
|
|||
|
4 F :fxyz -0.0022 -0.0560 -0.0222 -0.0000 -0.0650 -0.1453 -0.8142
|
|||
|
5 F :fxyz 0.0169 0.7257 0.3037 0.0000 -0.0260 0.0558 0.4131
|
|||
|
6 F :g500 -0.0165 -0.0338 0.0954 -0.2041 -0.0691 -0.5076 0.1093
|
|||
|
7 F :g500 -0.0165 -0.0338 0.0954 0.2041 -0.0691 -0.5076 0.1093
|
|||
|
8 F :g500 -0.0160 -0.0234 0.1050 0.0000 0.4734 -0.5050 0.0483
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :dxy -3.7926
|
|||
|
2 F :dxy 15.3429
|
|||
|
3 F :dxy -0.4740
|
|||
|
5 F :fxyz 0.0102
|
|||
|
6 F :g500 -1.6348
|
|||
|
7 F :g500 -1.6348
|
|||
|
8 F :g500 -1.6324
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.59 seconds
|
|||
|
Total wall time used in SIRIUS : 0.37 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 20:06:09 2020
|
|||
|
Host name : nazare085.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 *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
I am freezing!
|
|||
|
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4294
|
|||
|
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.4291
|
|||
|
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 142
|
|||
|
Number of t2 amplitudes : 54733
|
|||
|
Total number of amplitudes in ccsd : 54875
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -199.3422483928463862
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -199.3422142548059810
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -199.3497056676419845
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -199.3511797307857591
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -199.3510884532141176
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -199.3510749081308404
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -199.3510855964672999
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -199.3510853081368452
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -199.3510853115585064
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -199.351085311559
|
|||
|
Final 2-norm of the CC vector function: 6.54060619D-06
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.7661907968
|
|||
|
|
|||
|
Total MP2 energy: -199.3422483928
|
|||
|
|
|||
|
Total CC2 energy: -199.3510853116
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 54875
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 28
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.113
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.128
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8840644868 24.0566184170
|
|||
|
2 0.8865147257 24.1232928083
|
|||
|
3 0.8973810708 24.4189810991
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.467020824746555
|
|||
|
@@ 1 2 -198.464570585875720
|
|||
|
@@ 1 3 -198.453704240803376
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0566 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4948 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5052 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1430
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | 0.767807 |
|
|||
|
| 2 2 | 1 1 | 55 | | 0.362228 |
|
|||
|
| 3 3 | 1 1 | 70 | | 0.362228 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | -0.064482 |
|
|||
|
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | 0.083304 |
|
|||
|
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | 0.083304 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9327
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194417
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046926
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1233 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0537 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9463 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3837
|
|||
|
|
|||
|
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 | 55 | | 0.639741 |
|
|||
|
| 3 3 | 1 1 | 70 | | -0.639741 |
|
|||
|
| 6 6 | 1 1 | 113 | | -0.253588 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.253588 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | 0.102710 |
|
|||
|
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | -0.102710 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9840
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194991
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044481
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.4190 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.0718 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.9282 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6652
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | 0.527995 |
|
|||
|
| 2 2 | 1 1 | 55 | | -0.349638 |
|
|||
|
| 3 3 | 1 1 | 70 | | -0.349638 |
|
|||
|
| 6 6 | 1 1 | 113 | | -0.438949 |
|
|||
|
| 7 7 | 1 1 | 128 | | -0.438949 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.086585 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | -0.086585 |
|
|||
|
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | -0.091025 |
|
|||
|
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | -0.091025 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9696
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192947
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052643
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 109608
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 28
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.113
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.128
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8265193405 22.4907353325
|
|||
|
2 0.8642660956 23.5178767867
|
|||
|
3 0.8646943770 23.5295309175
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.524565971014965
|
|||
|
@@ 1 2 -198.486819215969518
|
|||
|
@@ 1 3 -198.486390934529680
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.4907 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7740 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5231 % / 0.7029 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9757
|
|||
|
|
|||
|
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 | 55 | | 0.502687 |
|
|||
|
| 3 3 | 1 1 | 70 | | 0.502687 |
|
|||
|
| 5 5 | 1 1 | 85 | | -0.222185 |
|
|||
|
| 6 6 | 1 1 | 113 | | -0.432293 |
|
|||
|
| 7 7 | 1 1 | 128 | | -0.432293 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | -0.024203 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | -0.024203 |
|
|||
|
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.034577 |
|
|||
|
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.034577 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9654
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198770
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022145
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5179 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4869 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5086 % / 1.0045 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0679
|
|||
|
|
|||
|
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 | 55 | | 0.567811 |
|
|||
|
| 3 3 | 1 1 | 70 | | -0.567811 |
|
|||
|
| 6 6 | 1 1 | 113 | | -0.408068 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.408068 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | -0.034677 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | 0.034677 |
|
|||
|
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.038796 |
|
|||
|
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.038796 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | 0.024954 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9919
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198481
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024601
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5295 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7346 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3684 % / 0.8970 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8333
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | 0.844259 |
|
|||
|
| 5 5 | 1 1 | 85 | | -0.479817 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.030329 |
|
|||
|
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.026420 |
|
|||
|
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.029782 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9724
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198731
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022498
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 81
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 82
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 31
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1682929239 4.5794834124
|
|||
|
2 0.7420531298 20.1922928188
|
|||
|
3 0.7886555139 21.4604081984
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -199.182792387647424
|
|||
|
@@ 2 2 -198.609032181771653
|
|||
|
@@ 2 3 -198.562429797643517
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5795 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3780 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6220 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5426
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.962855 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.141884 |
|
|||
|
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.049498 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9745
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195323
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042998
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.1923 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.6807 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.3193 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8503
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 2 1 | 82 | | 0.952896 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.135415 |
|
|||
|
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.054706 |
|
|||
|
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | -0.056814 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9657
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193578
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050276
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.4604 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.5063 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.4937 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5135
|
|||
|
|
|||
|
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 | 31 | | 0.955519 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | -0.056489 |
|
|||
|
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.179254 |
|
|||
|
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | -0.060701 |
|
|||
|
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.059878 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192360
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054749
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 81
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 82
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 31
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1229766790 3.3463656599
|
|||
|
2 0.7269681883 19.7818106812
|
|||
|
3 0.7727479983 21.0275426779
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -199.228108632603494
|
|||
|
@@ 2 2 -198.624117123222135
|
|||
|
@@ 2 3 -198.578337313305440
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.3464 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7117 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3046 % / 0.9837 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7533
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.976634 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.059752 |
|
|||
|
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.023092 |
|
|||
|
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.025619 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9791
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198707
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022701
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.7818 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0376 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6980 % / 1.2644 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0682
|
|||
|
|
|||
|
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 | 31 | | 0.319605 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.919906 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.059055 |
|
|||
|
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.058762 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9774
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198028
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028017
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.0275 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5277 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.3767 % / 2.0956 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2725
|
|||
|
|
|||
|
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 | 31 | | 0.924265 |
|
|||
|
| 5 6 | 2 1 | 82 | | -0.284930 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.083989 |
|
|||
|
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | -0.044277 |
|
|||
|
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | 0.045514 |
|
|||
|
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.094332 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9775
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196497
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037268
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 89
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 90
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 39
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1682929239 4.5794834124
|
|||
|
2 0.7420531298 20.1922928188
|
|||
|
3 0.7886555139 21.4604081984
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -199.182792387647453
|
|||
|
@@ 3 2 -198.609032181771653
|
|||
|
@@ 3 3 -198.562429797643517
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5795 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3780 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6220 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5426
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.962855 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.141884 |
|
|||
|
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.049498 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9745
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195323
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042998
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.1923 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.6807 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.3193 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8503
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 2 1 | 90 | | 0.952896 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.135415 |
|
|||
|
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.054706 |
|
|||
|
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | -0.056814 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9657
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193578
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050276
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.4604 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.5063 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.4937 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5135
|
|||
|
|
|||
|
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 | 39 | | 0.955519 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | -0.056489 |
|
|||
|
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.179254 |
|
|||
|
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | -0.060701 |
|
|||
|
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.059878 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192360
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054749
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 89
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 90
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 39
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1229766790 3.3463656599
|
|||
|
2 0.7269681883 19.7818106812
|
|||
|
3 0.7727479983 21.0275426779
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -199.228108632603522
|
|||
|
@@ 3 2 -198.624117123222135
|
|||
|
@@ 3 3 -198.578337313305440
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.3464 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7117 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3046 % / 0.9837 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7533
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.976634 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.059752 |
|
|||
|
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.023092 |
|
|||
|
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.025619 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9791
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198707
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022701
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.7818 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0376 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6980 % / 1.2644 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0682
|
|||
|
|
|||
|
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 | 39 | | 0.319605 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.919906 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.059055 |
|
|||
|
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.058762 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9774
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198028
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028017
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.0275 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5277 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.3767 % / 2.0956 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2725
|
|||
|
|
|||
|
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 | 39 | | 0.924265 |
|
|||
|
| 5 7 | 2 1 | 90 | | -0.284930 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.083989 |
|
|||
|
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | -0.044277 |
|
|||
|
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | 0.045514 |
|
|||
|
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.094332 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9775
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196497
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037268
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 50936
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 70
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 55
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 17
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8865152003 24.1233057230
|
|||
|
2 0.8872836852 24.1442172622
|
|||
|
3 0.8981309717 24.4393869427
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -198.464570111270916
|
|||
|
@@ 4 2 -198.463801626320929
|
|||
|
@@ 4 3 -198.452954339825851
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1233 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5462 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4538 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1636
|
|||
|
|
|||
|
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 | 32 | | 0.637768 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.638280 |
|
|||
|
| 6 7 | 1 1 | 70 | | -0.252776 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.253076 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.102471 |
|
|||
|
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.102392 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9814
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194470
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046707
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1442 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2314 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7686 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4688
|
|||
|
|
|||
|
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 | 32 | | -0.610922 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.610749 |
|
|||
|
| 6 7 | 1 1 | 70 | | 0.317628 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.317550 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.093162 |
|
|||
|
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | -0.093186 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9825
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195173
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043674
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.4394 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.3331 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.6669 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4703
|
|||
|
|
|||
|
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 | 32 | | 0.215353 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.215303 |
|
|||
|
| 6 7 | 1 1 | 70 | | 0.643210 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.643147 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.109283 |
|
|||
|
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.109269 |
|
|||
|
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.081450 |
|
|||
|
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.081462 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9784
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192180
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055378
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101788
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 70
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 55
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 17
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8642663034 23.5178824429
|
|||
|
2 0.8872911902 24.1444214839
|
|||
|
3 0.8969161696 24.4063304956
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -198.486819008109677
|
|||
|
@@ 4 2 -198.463794121313839
|
|||
|
@@ 4 3 -198.454169141941122
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5179 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4869 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5086 % / 1.0045 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0679
|
|||
|
|
|||
|
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 | 32 | | 0.567803 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.567815 |
|
|||
|
| 6 7 | 1 1 | 70 | | -0.408064 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.408076 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.034677 |
|
|||
|
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.034677 |
|
|||
|
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.038796 |
|
|||
|
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.038796 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9916
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198481
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024601
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1444 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1010 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6350 % / 1.2641 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1874
|
|||
|
|
|||
|
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 | 32 | | -0.625404 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.625390 |
|
|||
|
| 6 7 | 1 1 | 70 | | 0.311750 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.311769 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.043320 |
|
|||
|
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | 0.043323 |
|
|||
|
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.048129 |
|
|||
|
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | 0.048133 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9925
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198092
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027561
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.4063 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2461 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.5258 % / 2.2281 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0635
|
|||
|
|
|||
|
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 | 32 | | 0.391262 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.391217 |
|
|||
|
| 6 7 | 1 1 | 70 | | 0.571289 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.571238 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.050835 |
|
|||
|
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.050841 |
|
|||
|
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.049973 |
|
|||
|
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.053643 |
|
|||
|
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.049967 |
|
|||
|
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.053637 |
|
|||
|
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.054889 |
|
|||
|
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.054895 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9903
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196210
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038750
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 54417
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 29
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.129
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.114
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5416150258 14.7380945615
|
|||
|
2 0.7715419575 20.9947246398
|
|||
|
3 0.8307175279 22.6049738225
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.809470285737518
|
|||
|
@@ 5 2 -198.579543354052191
|
|||
|
@@ 5 3 -198.520367783626284
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7381 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5922 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4078 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3240
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | -0.256997 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.256997 |
|
|||
|
| 5 1 | 1 2 | 29 | | 0.892084 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.078870 |
|
|||
|
| 7 1 3 1 | 14 1 1 1 | 85 1 | 85 | 0.039192 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9673
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196563
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036920
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.9947 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3102 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6898 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0713
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | -0.684795 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.684795 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.101956 |
|
|||
|
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.101956 |
|
|||
|
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.071554 |
|
|||
|
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.071554 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9843
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194227
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047706
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.6050 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.1773 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.8227 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6955
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.599104 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.599104 |
|
|||
|
| 5 1 | 1 2 | 29 | | 0.298721 |
|
|||
|
| 5 1 | 2 2 | 30 | | 0.284244 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.110008 |
|
|||
|
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.110008 |
|
|||
|
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.067222 |
|
|||
|
| 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | 0.055492 |
|
|||
|
| 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | 0.055492 |
|
|||
|
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.067222 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9630
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193057
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052241
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108691
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 29
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.129
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.114
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2581487906 7.0245859234
|
|||
|
2 0.7374863564 20.0680245927
|
|||
|
3 0.7587264930 20.6459981122
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -199.092936520992680
|
|||
|
@@ 5 2 -198.613598955192202
|
|||
|
@@ 5 3 -198.592358818524986
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0246 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5024 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1290 % / 0.3686 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.1404
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 29 | | 0.975049 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.014766 |
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.014626 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9753
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199502
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014109
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.0680 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1568 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7962 % / 1.0470 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2974
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.685708 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.685708 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.048823 |
|
|||
|
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.048823 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.043540 |
|
|||
|
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.043540 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9741
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198148
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027153
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.6460 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8987 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7902 % / 1.3110 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8257
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.695100 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.695100 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.050397 |
|
|||
|
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | -0.050397 |
|
|||
|
| 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | -0.029319 |
|
|||
|
| 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | 0.029319 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.046682 |
|
|||
|
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | 0.046682 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197888
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028991
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 31
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 82
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 83
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2913528038 7.9281130854
|
|||
|
2 0.6656602296 18.1135362601
|
|||
|
3 0.8537122649 23.2306924454
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -199.059732507738431
|
|||
|
@@ 6 2 -198.685425081990928
|
|||
|
@@ 6 3 -198.497373046640519
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9281 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9044 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0956 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9249
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 31 | | 0.956183 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.174790 |
|
|||
|
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.057621 |
|
|||
|
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.055095 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9753
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193809
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049379
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1135 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0835 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9165 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9877
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.960646 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.051453 |
|
|||
|
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.141371 |
|
|||
|
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.059709 |
|
|||
|
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.049739 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9755
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193993
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048648
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2307 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9501 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0499 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3362
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 83 | | 0.649600 |
|
|||
|
| 5 2 | 2 1 | 32 | | 0.714979 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.053576 |
|
|||
|
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.081940 |
|
|||
|
| 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | 0.059591 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9728
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194885
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044944
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 31
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 82
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 83
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2569758145 6.9926676220
|
|||
|
2 0.6531141582 17.7721402929
|
|||
|
3 0.8441019379 22.9691821444
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -199.094109497021947
|
|||
|
@@ 6 2 -198.697971153314285
|
|||
|
@@ 6 3 -198.506983373666486
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9927 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4916 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3020 % / 1.2064 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0805
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 31 | | 0.976524 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.071225 |
|
|||
|
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.026693 |
|
|||
|
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.027264 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9799
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198486
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024563
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.7721 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8030 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.8371 % / 1.3599 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6721
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.976454 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.069703 |
|
|||
|
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.065045 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9811
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197791
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029645
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9692 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9114 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7474 % / 1.3412 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8469
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 83 | | 0.613974 |
|
|||
|
| 5 2 | 2 1 | 32 | | 0.762397 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | 0.053483 |
|
|||
|
| 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | 0.048604 |
|
|||
|
| 4 1 7 1 | 5 10 1 2 | 113 37 | (+) 20877 | -0.032289 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197900
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028904
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 39
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 90
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 91
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2913528038 7.9281130854
|
|||
|
2 0.6656602296 18.1135362601
|
|||
|
3 0.8537122649 23.2306924454
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -199.059732507738431
|
|||
|
@@ 7 2 -198.685425081990957
|
|||
|
@@ 7 3 -198.497373046640547
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9281 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9044 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0956 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9249
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 39 | | 0.956183 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.174790 |
|
|||
|
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.057621 |
|
|||
|
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.055095 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9753
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193809
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049379
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1135 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0835 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9165 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9877
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | 0.960646 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.051453 |
|
|||
|
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.141371 |
|
|||
|
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.059709 |
|
|||
|
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.049739 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9755
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193993
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048648
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2307 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9501 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0499 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3362
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 91 | | 0.649600 |
|
|||
|
| 5 3 | 2 1 | 40 | | 0.714979 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.053576 |
|
|||
|
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.081940 |
|
|||
|
| 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | 0.059591 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9728
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194885
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044944
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 39
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 90
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 91
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2569758145 6.9926676220
|
|||
|
2 0.6531141582 17.7721402929
|
|||
|
3 0.8441019379 22.9691821444
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -199.094109497021947
|
|||
|
@@ 7 2 -198.697971153314285
|
|||
|
@@ 7 3 -198.506983373666486
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9927 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4916 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3020 % / 1.2064 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0805
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 39 | | 0.976524 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.071225 |
|
|||
|
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.026693 |
|
|||
|
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.027264 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9799
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198486
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024563
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.7721 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8030 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.8371 % / 1.3599 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6721
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | 0.976454 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.069703 |
|
|||
|
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.065045 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9811
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197791
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029645
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9692 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9114 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7474 % / 1.3412 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8469
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 91 | | 0.613974 |
|
|||
|
| 5 3 | 2 1 | 40 | | 0.762397 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | 0.053483 |
|
|||
|
| 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | 0.048604 |
|
|||
|
| 4 1 6 1 | 8 20 1 2 | 89 47 | (+) 31757 | -0.032289 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197900
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028904
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 50936
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 55
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 70
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 32
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7715420952 20.9947283867
|
|||
|
2 0.7732033207 21.0399326309
|
|||
|
3 1.0122395658 27.5444397378
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -198.579543216355233
|
|||
|
@@ 8 2 -198.577881990899812
|
|||
|
@@ 8 3 -198.338845745747761
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.9947 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3103 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6897 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0713
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.684753 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.684837 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.101963 |
|
|||
|
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.101950 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9791
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194227
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047706
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.0399 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4753 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5247 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1353
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.685221 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.685152 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | -0.102005 |
|
|||
|
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.102015 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9797
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194397
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047009
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.5444 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.5658 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.4342 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5286
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 32 | | 0.678806 |
|
|||
|
| 7 2 | 1 1 | 17 | | 0.679318 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 3 6 2 | 6 1 1 1 | 119 17 | 2407 | 0.127383 |
|
|||
|
| 3 3 7 2 | 6 1 1 1 | 134 17 | 2422 | 0.127280 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9771
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192422
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054532
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101788
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 55
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 70
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 32
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7587281636 20.6460435717
|
|||
|
2 0.7733714825 21.0445085475
|
|||
|
3 1.0042447498 27.3268897285
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -198.592357147917681
|
|||
|
@@ 8 2 -198.577713829053067
|
|||
|
@@ 8 3 -198.346840561727760
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.6460 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8988 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7902 % / 1.3110 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8258
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.695134 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.695067 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.050393 |
|
|||
|
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.050399 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.046679 |
|
|||
|
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.046684 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9878
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197888
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028991
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.0445 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7126 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.8536 % / 1.4338 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5359
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | -0.696807 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.696861 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.051877 |
|
|||
|
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | -0.051874 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.048083 |
|
|||
|
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | 0.048080 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9905
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197699
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030248
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.3269 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8509 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.2327 % / 1.9164 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5457
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 32 | | 0.693553 |
|
|||
|
| 7 2 | 1 1 | 17 | | 0.693591 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.059457 |
|
|||
|
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.065299 |
|
|||
|
| 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.059452 |
|
|||
|
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.065294 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9888
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196826
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035491
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 142
|
|||
|
Number of t2 amplitudes : 54733
|
|||
|
Total number of amplitudes in ccsd : 54875
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -199.3510853115585064
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -199.3286712397897418
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -199.3381003885264136
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -199.3413148816115665
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -199.3415327905391337
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -199.3415937352313279
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -199.3415832273812498
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -199.3415758442947947
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -199.3415738418872536
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -199.3415724430433897
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -199.3415722689533141
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -199.3415720648075364
|
|||
|
Iter. 12: Coupled cluster CCSD energy : -199.3415720747695730
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -199.341572074770
|
|||
|
Final 2-norm of the CC vector function: 5.38898526D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.7661907968
|
|||
|
|
|||
|
Total RSTAR energy: -199.3510853116
|
|||
|
|
|||
|
Total CCSD energy: -199.3415720748
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 54875
|
|||
|
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 0.5001129986 13.6087669527
|
|||
|
2 0.5065237016 13.7832110557
|
|||
|
3 0.8692487138 23.6534607265
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.841459076190603
|
|||
|
@@ 1 2 -198.835048373170167
|
|||
|
@@ 1 3 -198.472323360921195
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6088 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2600 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7400 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0511
|
|||
|
|
|||
|
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 | 55 | | -0.018580 |
|
|||
|
| 3 3 | 1 1 | 70 | | 0.018580 |
|
|||
|
| 6 6 | 1 1 | 113 | | -0.028316 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.028316 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.585524 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.585524 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.327816 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.327816 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9502
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010199
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199740
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7832 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5515 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.4485 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0745
|
|||
|
|
|||
|
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 | 55 | | 0.019604 |
|
|||
|
| 3 3 | 1 1 | 70 | | 0.019604 |
|
|||
|
| 5 5 | 1 1 | 85 | | -0.051719 |
|
|||
|
| 6 6 | 1 1 | 113 | | 0.028783 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.028783 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.577293 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.577293 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.339378 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.339378 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9497
|
|||
|
|
|||
|
Printed all single excitations greater than 0.014853
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199448
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.6535 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 72.6741 %
|
|||
|
|
|||
|
Double Excitation Contribution : 27.3259 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.6308
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | 0.524605 |
|
|||
|
| 5 5 | 1 1 | 85 | | 0.635965 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 2 1 | 29 1 | 27702 | 0.110437 |
|
|||
|
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.394177 |
|
|||
|
| 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | -0.182979 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.118039 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.118039 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9532
|
|||
|
|
|||
|
Printed all single excitations greater than 0.170498
|
|||
|
|
|||
|
Printed all double excitations greater than 0.104548
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 109608
|
|||
|
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 0.8254388691 22.4613342092
|
|||
|
2 0.8583996234 23.3582419571
|
|||
|
3 0.8671618228 23.5966735327
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.516133205658150
|
|||
|
@@ 1 2 -198.483172451401742
|
|||
|
@@ 1 3 -198.474410251958716
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.4613 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7011 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3848 % / 0.9141 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7173
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | -0.217667 |
|
|||
|
| 2 2 | 1 1 | 55 | | 0.487914 |
|
|||
|
| 3 3 | 1 1 | 70 | | 0.487914 |
|
|||
|
| 5 5 | 1 1 | 85 | | -0.263030 |
|
|||
|
| 6 6 | 1 1 | 113 | | -0.431623 |
|
|||
|
| 7 7 | 1 1 | 128 | | -0.431623 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.037829 |
|
|||
|
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.037829 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198697
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022794
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3582 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4545 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2486 % / 1.2969 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9814
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | 0.793794 |
|
|||
|
| 5 5 | 1 1 | 85 | | -0.562744 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.044844 |
|
|||
|
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.043697 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9750
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198448
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024864
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5967 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5947 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3011 % / 1.1042 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3762
|
|||
|
|
|||
|
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 | 55 | | 0.538244 |
|
|||
|
| 3 3 | 1 1 | 70 | | -0.538244 |
|
|||
|
| 6 6 | 1 1 | 113 | | -0.446258 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.446258 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.037599 |
|
|||
|
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.037599 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9902
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198590
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023709
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
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 0.1640397277 4.4637480550
|
|||
|
2 0.7598185609 20.6757147914
|
|||
|
3 0.8160260499 22.2051983685
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -199.177532347109803
|
|||
|
@@ 2 2 -198.581753513836702
|
|||
|
@@ 2 3 -198.525546024892748
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4637 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.3155 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.6845 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7363
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.951348 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.197496 |
|
|||
|
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.055039 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9732
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193200
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051709
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.6757 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8915 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1085 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3099
|
|||
|
|
|||
|
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 | 31 | | 0.287119 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.915806 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.100498 |
|
|||
|
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.053526 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9665
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194825
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045204
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.2052 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.5183 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.4817 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2848
|
|||
|
|
|||
|
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 | 31 | | 0.908248 |
|
|||
|
| 5 6 | 2 1 | 82 | | -0.259662 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.071686 |
|
|||
|
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | -0.074842 |
|
|||
|
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.193430 |
|
|||
|
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | -0.062059 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9718
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191330
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058247
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
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 0.1193642259 3.2480658112
|
|||
|
2 0.7369660344 20.0538659115
|
|||
|
3 0.8030943286 21.8533083332
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -199.222207848893532
|
|||
|
@@ 2 2 -198.604606040378087
|
|||
|
@@ 2 3 -198.538477746139876
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.2481 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4599 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2020 % / 1.3381 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9958
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.974035 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.078169 |
|
|||
|
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.025601 |
|
|||
|
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.029126 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9779
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198454
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024820
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.0539 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4096 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3756 % / 1.2148 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8662
|
|||
|
|
|||
|
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 | 31 | | 0.475427 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.849274 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | 0.031147 |
|
|||
|
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.036711 |
|
|||
|
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.047225 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198403
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025222
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8533 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8512 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.8253 % / 2.3235 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5460
|
|||
|
|
|||
|
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 | 31 | | 0.840392 |
|
|||
|
| 1 2 | 2 1 | 32 | | -0.205960 |
|
|||
|
| 5 6 | 2 1 | 82 | | -0.455235 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.059984 |
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.040464 |
|
|||
|
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | -0.036911 |
|
|||
|
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | 0.043716 |
|
|||
|
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.098901 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9870
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196826
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035490
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
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 0.1640397277 4.4637480550
|
|||
|
2 0.7598185609 20.6757147914
|
|||
|
3 0.8160260499 22.2051983685
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -199.177532347109803
|
|||
|
@@ 3 2 -198.581753513836702
|
|||
|
@@ 3 3 -198.525546024892748
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4637 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.3155 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.6845 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7363
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.951348 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.197496 |
|
|||
|
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.055039 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9732
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193200
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051709
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.6757 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8915 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1085 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3099
|
|||
|
|
|||
|
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 | 39 | | 0.287119 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.915806 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.100498 |
|
|||
|
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.053526 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9665
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194825
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045204
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.2052 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.5183 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.4817 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2848
|
|||
|
|
|||
|
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 | 39 | | 0.908248 |
|
|||
|
| 5 7 | 2 1 | 90 | | -0.259662 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.071686 |
|
|||
|
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | -0.074842 |
|
|||
|
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.193430 |
|
|||
|
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | -0.062059 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9718
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191330
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058247
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
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 0.1193642259 3.2480658112
|
|||
|
2 0.7369660344 20.0538659115
|
|||
|
3 0.8030943286 21.8533083332
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -199.222207848893532
|
|||
|
@@ 3 2 -198.604606040378087
|
|||
|
@@ 3 3 -198.538477746139876
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.2481 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4599 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2020 % / 1.3381 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9958
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.974035 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.078169 |
|
|||
|
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.025601 |
|
|||
|
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.029126 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9779
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198454
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024820
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.0539 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4096 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3756 % / 1.2148 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8662
|
|||
|
|
|||
|
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 | 39 | | 0.475427 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.849274 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | 0.031147 |
|
|||
|
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.036711 |
|
|||
|
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.047225 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198403
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025222
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8533 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8512 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.8253 % / 2.3235 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5460
|
|||
|
|
|||
|
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 | 39 | | 0.840392 |
|
|||
|
| 1 3 | 2 1 | 40 | | -0.205960 |
|
|||
|
| 5 7 | 2 1 | 90 | | -0.455235 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.059984 |
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.040464 |
|
|||
|
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | -0.036911 |
|
|||
|
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | 0.043716 |
|
|||
|
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.098901 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9870
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196826
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035490
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 50936
|
|||
|
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 0.5001118261 13.6087350487
|
|||
|
2 0.8914441339 24.2574288284
|
|||
|
3 0.8925328311 24.2870537876
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -198.841460248641852
|
|||
|
@@ 4 2 -198.450127940902206
|
|||
|
@@ 4 3 -198.449039243649651
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6087 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1368 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8632 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0370
|
|||
|
|
|||
|
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 | 32 | | -0.013474 |
|
|||
|
| 3 2 | 1 1 | 17 | | -0.013474 |
|
|||
|
| 6 7 | 1 1 | 70 | | -0.020537 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.020537 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.849227 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.475478 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9739
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007397
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199863
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.2574 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1855
|
|||
|
|
|||
|
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 | 32 | | 0.535952 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.535952 |
|
|||
|
| 6 7 | 1 1 | 70 | | -0.428436 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.428436 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.060263 |
|
|||
|
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.074942 |
|
|||
|
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.074941 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9780
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194525
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046476
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.2871 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4921 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5079 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6025
|
|||
|
|
|||
|
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 | 32 | | -0.531202 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.531202 |
|
|||
|
| 6 7 | 1 1 | 70 | | 0.438838 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.438838 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.074026 |
|
|||
|
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | -0.074026 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195440
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042464
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101788
|
|||
|
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 0.4885613584 13.2944308344
|
|||
|
2 0.8671599130 23.5966215636
|
|||
|
3 0.8894443957 24.2030131837
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -198.853010716338844
|
|||
|
@@ 4 2 -198.474412161786915
|
|||
|
@@ 4 3 -198.452127679109907
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2944 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5112 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1231 % / 99.3657 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0717
|
|||
|
|
|||
|
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 | 32 | | 0.023096 |
|
|||
|
| 3 2 | 1 1 | 17 | | -0.023096 |
|
|||
|
| 6 7 | 1 1 | 70 | | 0.041183 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.041183 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.869480 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.430701 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.014299
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199488
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5966 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5946 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3016 % / 1.1038 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3758
|
|||
|
|
|||
|
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 | 32 | | 0.538252 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.538255 |
|
|||
|
| 6 7 | 1 1 | 70 | | -0.446246 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.446246 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.037571 |
|
|||
|
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.037571 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9902
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198590
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023710
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.2030 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7410 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2833 % / 1.9756 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5778
|
|||
|
|
|||
|
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 | 32 | | -0.543289 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.543289 |
|
|||
|
| 6 7 | 1 1 | 70 | | 0.436634 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.436633 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.032923 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.074462 |
|
|||
|
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.037463 |
|
|||
|
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | 0.037463 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9905
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197728
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030060
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 54417
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5391917490 14.6721538443
|
|||
|
2 0.7878931322 21.4396627369
|
|||
|
3 0.8589633824 23.3735826212
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.802380325789926
|
|||
|
@@ 5 2 -198.553678942560452
|
|||
|
@@ 5 3 -198.482608692355626
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6722 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1066 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8934 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4086
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | -0.246534 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.246534 |
|
|||
|
| 5 1 | 1 2 | 29 | | 0.887638 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.109462 |
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.060985 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.060985 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9638
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195045
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044242
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.4397 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8958 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1042 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3118
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | -0.683569 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.683569 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.091558 |
|
|||
|
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.091558 |
|
|||
|
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.061521 |
|
|||
|
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.061521 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9792
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194829
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045185
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3736 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.5649 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.4351 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8131
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.589299 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.589299 |
|
|||
|
| 5 1 | 1 2 | 29 | | 0.275604 |
|
|||
|
| 5 1 | 2 2 | 30 | | 0.359331 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.095380 |
|
|||
|
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.095380 |
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.065676 |
|
|||
|
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.059907 |
|
|||
|
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.052982 |
|
|||
|
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.052982 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9651
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193458
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050735
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108691
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2426594901 6.6031006176
|
|||
|
2 0.5371989769 14.6179277580
|
|||
|
3 0.5392218298 14.6729723862
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -199.098912584658478
|
|||
|
@@ 5 2 -198.804373097857280
|
|||
|
@@ 5 3 -198.802350244927737
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6031 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4408 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1175 % / 0.4417 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.3351
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 29 | | 0.974000 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003293 |
|
|||
|
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008202 |
|
|||
|
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.009779 |
|
|||
|
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.004261 |
|
|||
|
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.011009 |
|
|||
|
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005593 |
|
|||
|
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.003995 |
|
|||
|
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.007913 |
|
|||
|
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | -0.003040 |
|
|||
|
| 5 1 1 1 | 3 2 2 1 | 31 2 | (-) 174 | -0.003267 |
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.005350 |
|
|||
|
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.007800 |
|
|||
|
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | 0.004986 |
|
|||
|
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.011023 |
|
|||
|
| 5 1 1 1 | 6 2 1 2 | 6 29 | (-) 4010 | -0.003163 |
|
|||
|
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | 0.003124 |
|
|||
|
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | 0.003124 |
|
|||
|
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003905 |
|
|||
|
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.003594 |
|
|||
|
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.005003 |
|
|||
|
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | 0.003189 |
|
|||
|
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.005003 |
|
|||
|
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | 0.003189 |
|
|||
|
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.008823 |
|
|||
|
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009246 |
|
|||
|
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.003083 |
|
|||
|
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.003083 |
|
|||
|
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.010656 |
|
|||
|
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.003586 |
|
|||
|
| 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.005800 |
|
|||
|
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004425 |
|
|||
|
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003390 |
|
|||
|
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.007913 |
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.011527 |
|
|||
|
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.005028 |
|
|||
|
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | -0.003149 |
|
|||
|
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004393 |
|
|||
|
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003390 |
|
|||
|
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.006663 |
|
|||
|
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.004364 |
|
|||
|
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003232 |
|
|||
|
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003673 |
|
|||
|
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.004191 |
|
|||
|
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.005300 |
|
|||
|
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | -0.003299 |
|
|||
|
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003232 |
|
|||
|
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003673 |
|
|||
|
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004191 |
|
|||
|
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.005300 |
|
|||
|
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | -0.003299 |
|
|||
|
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003031 |
|
|||
|
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.004853 |
|
|||
|
| 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | -0.003345 |
|
|||
|
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.003906 |
|
|||
|
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.003068 |
|
|||
|
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003687 |
|
|||
|
| 2 1 6 1 | 9 1 1 2 | 122 28 | (+) 3983 | -0.003701 |
|
|||
|
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003026 |
|
|||
|
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003031 |
|
|||
|
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.004853 |
|
|||
|
| 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | -0.003345 |
|
|||
|
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.003906 |
|
|||
|
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.004371 |
|
|||
|
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.003962 |
|
|||
|
| 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | 0.003069 |
|
|||
|
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.003276 |
|
|||
|
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | -0.003194 |
|
|||
|
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004212 |
|
|||
|
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.003962 |
|
|||
|
| 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | 0.003069 |
|
|||
|
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.003276 |
|
|||
|
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | -0.003194 |
|
|||
|
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004212 |
|
|||
|
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.004030 |
|
|||
|
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.004849 |
|
|||
|
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.004096 |
|
|||
|
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.004257 |
|
|||
|
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005782 |
|
|||
|
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003002 |
|
|||
|
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003404 |
|
|||
|
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004499 |
|
|||
|
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.003965 |
|
|||
|
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.006038 |
|
|||
|
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.009146 |
|
|||
|
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.004096 |
|
|||
|
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.004257 |
|
|||
|
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005782 |
|
|||
|
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003002 |
|
|||
|
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003404 |
|
|||
|
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004499 |
|
|||
|
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.006038 |
|
|||
|
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.009146 |
|
|||
|
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.003965 |
|
|||
|
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.006933 |
|
|||
|
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004135 |
|
|||
|
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004272 |
|
|||
|
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003653 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.008668 |
|
|||
|
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003058 |
|
|||
|
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | -0.003524 |
|
|||
|
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.003833 |
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.005122 |
|
|||
|
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003517 |
|
|||
|
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.004130 |
|
|||
|
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.005640 |
|
|||
|
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003366 |
|
|||
|
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.006933 |
|
|||
|
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004135 |
|
|||
|
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004272 |
|
|||
|
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003653 |
|
|||
|
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.008668 |
|
|||
|
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003058 |
|
|||
|
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | -0.003524 |
|
|||
|
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.003833 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.005122 |
|
|||
|
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003517 |
|
|||
|
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.004130 |
|
|||
|
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.005640 |
|
|||
|
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003366 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199440
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002991
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6179 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.0491 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1176 % / 98.8333 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1030
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | -0.066003 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.066003 |
|
|||
|
| 6 2 | 1 1 | 57 | | -0.023676 |
|
|||
|
| 7 3 | 1 1 | 72 | | 0.023676 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.686254 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.686254 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.020485
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198948
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6730 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.3517 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1130 % / 98.5354 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1171
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | -0.070887 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.070887 |
|
|||
|
| 5 1 | 1 1 | 1 | | 0.025257 |
|
|||
|
| 5 1 | 1 2 | 29 | | 0.033650 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.685108 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.685108 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9750
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.023252
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198644
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2748221459 7.4782910001
|
|||
|
2 0.6845955593 18.6287927917
|
|||
|
3 0.8074482287 21.9717839799
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -199.066749928919052
|
|||
|
@@ 6 2 -198.656976515501725
|
|||
|
@@ 6 3 -198.534123846104137
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4783 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.1523 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.8477 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7277
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 31 | | 0.925065 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.288394 |
|
|||
|
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.070521 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9715
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187779
|
|||
|
|
|||
|
Printed all double excitations greater than 0.068841
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6288 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7736 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2264 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2584
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.958367 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.047397 |
|
|||
|
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.124452 |
|
|||
|
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.046936 |
|
|||
|
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.050007 |
|
|||
|
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.047391 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9712
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194703
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045723
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9718 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 18.5535 %
|
|||
|
|
|||
|
Double Excitation Contribution : 81.4465 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4773
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 83 | | -0.297169 |
|
|||
|
| 5 2 | 1 1 | 31 | | 0.256749 |
|
|||
|
| 5 2 | 2 1 | 32 | | -0.150554 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.847927 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9465
|
|||
|
|
|||
|
Printed all single excitations greater than 0.086148
|
|||
|
|
|||
|
Printed all double excitations greater than 0.180495
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2493358657 6.7847740393
|
|||
|
2 0.6685727487 18.1927899374
|
|||
|
3 0.7388086447 20.1040058894
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -199.092236209053709
|
|||
|
@@ 6 2 -198.672999326062694
|
|||
|
@@ 6 3 -198.602763430037783
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7848 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7251 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1718 % / 2.1031 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5542
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 31 | | 0.971220 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.114038 |
|
|||
|
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.033019 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9784
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197712
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030166
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1928 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2033 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4737 % / 1.3229 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3931
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.968291 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.033731 |
|
|||
|
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.062246 |
|
|||
|
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.047016 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9720
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198195
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026808
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.1040 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 27.7627 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.6219 % / 69.6154 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6199
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 83 | | -0.343798 |
|
|||
|
| 1 6 | 6 1 | 87 | | -0.113803 |
|
|||
|
| 5 2 | 1 1 | 31 | | 0.340906 |
|
|||
|
| 5 2 | 2 1 | 32 | | -0.122053 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.784000 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9364
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.105381
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.169985
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2748221459 7.4782910001
|
|||
|
2 0.6845955593 18.6287927917
|
|||
|
3 0.8074482287 21.9717839799
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -199.066749928919052
|
|||
|
@@ 7 2 -198.656976515501725
|
|||
|
@@ 7 3 -198.534123846104137
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4783 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.1523 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.8477 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7277
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 39 | | 0.925065 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.288394 |
|
|||
|
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.070521 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9715
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187779
|
|||
|
|
|||
|
Printed all double excitations greater than 0.068841
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6288 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7736 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2264 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2584
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | 0.958367 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.047397 |
|
|||
|
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.124452 |
|
|||
|
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.046936 |
|
|||
|
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.050007 |
|
|||
|
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.047391 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9712
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194703
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045723
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9718 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 18.5535 %
|
|||
|
|
|||
|
Double Excitation Contribution : 81.4465 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4773
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 91 | | -0.297169 |
|
|||
|
| 5 3 | 1 1 | 39 | | 0.256749 |
|
|||
|
| 5 3 | 2 1 | 40 | | -0.150554 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.847927 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9465
|
|||
|
|
|||
|
Printed all single excitations greater than 0.086148
|
|||
|
|
|||
|
Printed all double excitations greater than 0.180495
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2493358657 6.7847740393
|
|||
|
2 0.6685727487 18.1927899374
|
|||
|
3 0.7388086447 20.1040058894
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -199.092236209053709
|
|||
|
@@ 7 2 -198.672999326062694
|
|||
|
@@ 7 3 -198.602763430037783
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7848 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7251 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1718 % / 2.1031 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5542
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 39 | | 0.971220 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.114038 |
|
|||
|
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.033019 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9784
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197712
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030166
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1928 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2033 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4737 % / 1.3229 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3931
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | 0.968291 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.033731 |
|
|||
|
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.062246 |
|
|||
|
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.047016 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9720
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198195
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026808
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.1040 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 27.7627 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.6219 % / 69.6154 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6199
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 91 | | -0.343798 |
|
|||
|
| 1 7 | 6 1 | 95 | | -0.113803 |
|
|||
|
| 5 3 | 1 1 | 39 | | 0.340906 |
|
|||
|
| 5 3 | 2 1 | 40 | | -0.122053 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.784000 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9364
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.105381
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.169985
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 50936
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5345848753 14.5467944355
|
|||
|
2 0.7878934528 21.4396714620
|
|||
|
3 0.7903861164 21.5075002889
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -198.806987199438339
|
|||
|
@@ 8 2 -198.553678621919801
|
|||
|
@@ 8 3 -198.551185958319621
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5468 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2467 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7533 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0497
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | -0.031599 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.031599 |
|
|||
|
| 6 3 | 1 1 | 32 | | -0.012407 |
|
|||
|
| 7 2 | 1 1 | 17 | | 0.012407 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.689348 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.689348 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9761
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009933
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199753
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.4397 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8958 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1042 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3118
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.683570 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.683569 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.091551 |
|
|||
|
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.091551 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9753
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194829
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045185
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.5075 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1003 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8997 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4056
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.683920 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.683920 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | -0.091948 |
|
|||
|
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.091948 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195039
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044271
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101788
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5371986271 14.6179182399
|
|||
|
2 0.7732070130 21.0400331044
|
|||
|
3 0.7890857257 21.4721148561
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -198.804373447639932
|
|||
|
@@ 8 2 -198.568365061777030
|
|||
|
@@ 8 3 -198.552486349088696
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6179 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.0490 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1176 % / 98.8335 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1030
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | -0.066001 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.066001 |
|
|||
|
| 6 3 | 1 1 | 32 | | -0.023673 |
|
|||
|
| 7 2 | 1 1 | 17 | | -0.023673 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.686256 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.686256 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.020484
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198948
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.0400 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3643 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4427 % / 1.1930 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7549
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.691407 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.691407 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.046275 |
|
|||
|
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.046275 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.034071 |
|
|||
|
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.034071 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9812
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198358
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025579
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.4721 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1878 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4691 % / 1.3431 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3607
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | -0.694748 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.694748 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.046584 |
|
|||
|
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | -0.046584 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.033998 |
|
|||
|
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | 0.033998 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198179
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026924
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 142
|
|||
|
Number of t2 amplitudes : 54733
|
|||
|
Total number of amplitudes in ccsd : 54875
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -199.3415720747695730
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -199.3640564090358112
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -199.3624536824559641
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -199.3637729668618306
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -199.3639074454239903
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -199.3638878522210689
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -199.3638858887309482
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -199.3638892899594168
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -199.3638855920899857
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -199.3638863652393240
|
|||
|
Iter. 10: Coupled cluster CC3 energy : -199.3638860307012806
|
|||
|
Iter. 11: Coupled cluster CC3 energy : -199.3638862303339181
|
|||
|
Iter. 12: Coupled cluster CC3 energy : -199.3638862336044042
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -199.363886233604
|
|||
|
Final 2-norm of the CC vector function: 6.17956560D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.7661907968
|
|||
|
|
|||
|
Total RSTAR energy: -199.3415720748
|
|||
|
|
|||
|
Total CC3 energy: -199.3638862336
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 54875
|
|||
|
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= 0.869249
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3326106322 9.0507957047
|
|||
|
2 0.3450677616 9.3897714386
|
|||
|
3 0.7514229294 20.4472580353
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -199.031275601419594
|
|||
|
@@ 1 2 -199.018818472032137
|
|||
|
@@ 1 3 -198.612463304232563
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0508 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1166 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8834 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0342
|
|||
|
|
|||
|
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 | 55 | | -0.010811 |
|
|||
|
| 3 3 | 1 1 | 70 | | 0.010811 |
|
|||
|
| 6 6 | 1 1 | 113 | | -0.018402 |
|
|||
|
| 6 6 | 2 1 | 114 | | -0.007231 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.018402 |
|
|||
|
| 7 7 | 2 1 | 129 | | 0.007231 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.608690 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.608690 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.283631 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.283631 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9502
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006831
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199883
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3898 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2934 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7066 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0542
|
|||
|
|
|||
|
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 | 55 | | 0.012481 |
|
|||
|
| 3 3 | 1 1 | 70 | | 0.012481 |
|
|||
|
| 5 5 | 1 1 | 85 | | -0.039976 |
|
|||
|
| 6 6 | 1 1 | 113 | | 0.018697 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.018697 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.591978 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.591978 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.313514 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.313514 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9487
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010834
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199706
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.4473 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 24.9720 %
|
|||
|
|
|||
|
Double Excitation Contribution : 75.0280 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5769
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 85 | | 0.473821 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.585879 |
|
|||
|
| 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | -0.176566 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.353939 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.353939 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9217
|
|||
|
|
|||
|
Printed all single excitations greater than 0.099944
|
|||
|
|
|||
|
Printed all double excitations greater than 0.173237
|
|||
|
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= 0.751423
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.336417 9.154371
|
|||
|
2 0.348573 9.485153
|
|||
|
3 0.755923 20.569717
|
|||
|
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= 0.755923
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.336275 9.150510
|
|||
|
2 0.348444 9.481645
|
|||
|
3 0.755758 20.565230
|
|||
|
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= 0.755758
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.336280 9.150646
|
|||
|
2 0.348449 9.481770
|
|||
|
3 0.755763 20.565357
|
|||
|
|
|||
|
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -198.608123236200043
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1506 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1193 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8807 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0346
|
|||
|
|
|||
|
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 | 55 | | -0.010993 |
|
|||
|
| 3 3 | 1 1 | 70 | | 0.010993 |
|
|||
|
| 6 6 | 1 1 | 113 | | -0.018645 |
|
|||
|
| 6 6 | 2 1 | 114 | | -0.007239 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.018645 |
|
|||
|
| 7 7 | 2 1 | 129 | | 0.007239 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.607275 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.607275 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.286047 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.286047 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9499
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006909
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199881
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.4818 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2959 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7041 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0545
|
|||
|
|
|||
|
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 | 55 | | 0.012645 |
|
|||
|
| 3 3 | 1 1 | 70 | | 0.012645 |
|
|||
|
| 5 5 | 1 1 | 85 | | -0.039960 |
|
|||
|
| 6 6 | 1 1 | 113 | | 0.018918 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.018918 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.590965 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.590965 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.315002 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.315002 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9485
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010879
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199704
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.5654 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 25.8521 %
|
|||
|
|
|||
|
Double Excitation Contribution : 74.1479 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5905
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 85 | | 0.481917 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.591647 |
|
|||
|
| 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | -0.179612 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.344204 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.344204 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9228
|
|||
|
|
|||
|
Printed all single excitations greater than 0.101690
|
|||
|
|
|||
|
Printed all double excitations greater than 0.172218
|
|||
|
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= 0.348449
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.347893 9.466652
|
|||
|
2 0.359246 9.775590
|
|||
|
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= 0.359246
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.347610 9.458939
|
|||
|
2 0.358983 9.768412
|
|||
|
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= 0.358983
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.347616 9.459120
|
|||
|
2 0.358989 9.768581
|
|||
|
|
|||
|
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -199.004897466555917
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.4591 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1273 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8727 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0357
|
|||
|
|
|||
|
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 | 55 | | -0.011535 |
|
|||
|
| 3 3 | 1 1 | 70 | | 0.011535 |
|
|||
|
| 6 6 | 1 1 | 113 | | -0.019343 |
|
|||
|
| 6 6 | 2 1 | 114 | | -0.007270 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.019343 |
|
|||
|
| 7 7 | 2 1 | 129 | | 0.007270 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.603410 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.603410 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.292567 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.292567 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9490
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007137
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199873
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.7686 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3043 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.6957 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0552
|
|||
|
|
|||
|
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 | 55 | | 0.013128 |
|
|||
|
| 3 3 | 1 1 | 70 | | 0.013128 |
|
|||
|
| 5 5 | 1 1 | 85 | | -0.040034 |
|
|||
|
| 6 6 | 1 1 | 113 | | 0.019577 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.019577 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.588156 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.588156 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.319100 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.319100 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9477
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011032
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199696
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.347616
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.347914 9.467220
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.347914
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.347906 9.467017
|
|||
|
|
|||
|
Converged root to diff. 0.000007 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -199.015979754532992
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.4670 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1275 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8725 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0357
|
|||
|
|
|||
|
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 | 55 | | -0.011542 |
|
|||
|
| 3 3 | 1 1 | 70 | | 0.011542 |
|
|||
|
| 6 6 | 1 1 | 113 | | -0.019363 |
|
|||
|
| 6 6 | 2 1 | 114 | | -0.007270 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.019363 |
|
|||
|
| 7 7 | 2 1 | 129 | | 0.007270 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.603325 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.603325 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.292699 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.292699 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9489
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007142
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199872
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 109608
|
|||
|
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= 0.867162
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8252422752 22.4559846163
|
|||
|
2 0.8534260093 23.2229030339
|
|||
|
3 0.8661583987 23.5693689742
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.538643958419954
|
|||
|
@@ 1 2 -198.510460224300459
|
|||
|
@@ 1 3 -198.497727834887257
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.4560 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9585 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5476 % / 1.4939 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9270
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | -0.215448 |
|
|||
|
| 2 2 | 1 1 | 55 | | 0.490101 |
|
|||
|
| 3 3 | 1 1 | 70 | | 0.490101 |
|
|||
|
| 5 5 | 1 1 | 85 | | -0.295240 |
|
|||
|
| 6 6 | 1 1 | 113 | | -0.414895 |
|
|||
|
| 7 7 | 1 1 | 128 | | -0.414895 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.031131 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.031131 |
|
|||
|
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.051885 |
|
|||
|
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.051885 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197948
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028576
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2229 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0444 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5324 % / 2.4231 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7301
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | 0.768449 |
|
|||
|
| 5 5 | 1 1 | 85 | | -0.583632 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.048348 |
|
|||
|
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.048348 |
|
|||
|
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.054253 |
|
|||
|
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.050906 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9702
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197022
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034383
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5694 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7533 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4040 % / 1.8426 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5962
|
|||
|
|
|||
|
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 | 55 | | 0.552571 |
|
|||
|
| 3 3 | 1 1 | 70 | | -0.552571 |
|
|||
|
| 6 6 | 1 1 | 113 | | -0.423396 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.423396 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.033750 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | -0.033750 |
|
|||
|
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.053565 |
|
|||
|
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.053565 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197741
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029978
|
|||
|
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= 0.866158
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.825240 22.455916
|
|||
|
2 0.853427 23.222924
|
|||
|
3 0.866155 23.569283
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -198.497731008520816
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.4559 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9585 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5476 % / 1.4939 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9270
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | -0.215450 |
|
|||
|
| 2 2 | 1 1 | 55 | | 0.490101 |
|
|||
|
| 3 3 | 1 1 | 70 | | 0.490101 |
|
|||
|
| 5 5 | 1 1 | 85 | | -0.295238 |
|
|||
|
| 6 6 | 1 1 | 113 | | -0.414895 |
|
|||
|
| 7 7 | 1 1 | 128 | | -0.414895 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.031131 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.031131 |
|
|||
|
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.051885 |
|
|||
|
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.051885 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197948
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028576
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2229 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0444 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5324 % / 2.4231 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7301
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | 0.768449 |
|
|||
|
| 5 5 | 1 1 | 85 | | -0.583632 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.048348 |
|
|||
|
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.048348 |
|
|||
|
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.054253 |
|
|||
|
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.050906 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9702
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197022
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034383
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5693 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7533 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4040 % / 1.8426 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5962
|
|||
|
|
|||
|
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 | 55 | | 0.552571 |
|
|||
|
| 3 3 | 1 1 | 70 | | -0.552571 |
|
|||
|
| 6 6 | 1 1 | 113 | | -0.423396 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.423396 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.033750 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | -0.033750 |
|
|||
|
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.053565 |
|
|||
|
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.053565 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197741
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029978
|
|||
|
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= 0.853427
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.825238 22.455859
|
|||
|
2 0.853471 23.224132
|
|||
|
|
|||
|
Converged root to diff. -0.000044 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -198.510415059855774
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.4559 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9607 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5469 % / 1.4924 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9309
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | -0.215562 |
|
|||
|
| 2 2 | 1 1 | 55 | | 0.490125 |
|
|||
|
| 3 3 | 1 1 | 70 | | 0.490125 |
|
|||
|
| 5 5 | 1 1 | 85 | | -0.295131 |
|
|||
|
| 6 6 | 1 1 | 113 | | -0.414892 |
|
|||
|
| 7 7 | 1 1 | 128 | | -0.414892 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.031117 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.031117 |
|
|||
|
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.051846 |
|
|||
|
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.051846 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197950
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028561
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2241 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0468 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5320 % / 2.4213 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7325
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | 0.768443 |
|
|||
|
| 5 5 | 1 1 | 85 | | -0.583668 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.048319 |
|
|||
|
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.048319 |
|
|||
|
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.054242 |
|
|||
|
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.050884 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9702
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197025
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034370
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.825238
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.825233 22.455728
|
|||
|
|
|||
|
Converged root to diff. 0.000005 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -198.538653374804994
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.4557 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9723 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5440 % / 1.4838 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9510
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | -0.215038 |
|
|||
|
| 2 2 | 1 1 | 55 | | 0.490226 |
|
|||
|
| 3 3 | 1 1 | 70 | | 0.490226 |
|
|||
|
| 5 5 | 1 1 | 85 | | -0.294470 |
|
|||
|
| 6 6 | 1 1 | 113 | | -0.415208 |
|
|||
|
| 7 7 | 1 1 | 128 | | -0.415208 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.030953 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.030953 |
|
|||
|
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.051687 |
|
|||
|
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.051687 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197962
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028479
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
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
|
|||
|
3 8.06993570D-01 7.91819245D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.15921468
|
|||
|
2 0.75703878
|
|||
|
3 0.80699357
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
3 7.918192D-04
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.816026
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1592201237 4.3325999591
|
|||
|
2 0.7566945394 20.5907058414
|
|||
|
3 0.7635829067 20.7781478514
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -199.204666109934607
|
|||
|
@@ 2 2 -198.607191694197155
|
|||
|
@@ 2 3 -198.600303326865202
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3326 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.5727 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.4273 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0996
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.937019 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.247979 |
|
|||
|
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.065112 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9715
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190339
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061408
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.5907 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 84.0969 %
|
|||
|
|
|||
|
Double Excitation Contribution : 15.9031 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.2996
|
|||
|
|
|||
|
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 | 31 | | 0.247121 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.873224 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.301945 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9564
|
|||
|
|
|||
|
Printed all single excitations greater than 0.183409
|
|||
|
|
|||
|
Printed all double excitations greater than 0.079757
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7781 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 10.1624 %
|
|||
|
|
|||
|
Double Excitation Contribution : 89.8376 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3363
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 32 | | -0.072185 |
|
|||
|
| 5 6 | 1 1 | 81 | | 0.239079 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.176098 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.883922 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9353
|
|||
|
|
|||
|
Printed all single excitations greater than 0.063757
|
|||
|
|
|||
|
Printed all double excitations greater than 0.189565
|
|||
|
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= 0.763583
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.159364 4.336507
|
|||
|
2 0.756780 20.593035
|
|||
|
3 0.765145 20.820660
|
|||
|
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= 0.765145
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.159360 4.336407
|
|||
|
2 0.756780 20.593038
|
|||
|
3 0.765099 20.819389
|
|||
|
|
|||
|
Converged root to diff. 0.000047 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -198.598787728398150
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3364 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6069 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3931 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1058
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.937209 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.247412 |
|
|||
|
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.065020 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9715
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190375
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061296
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.5930 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.0527 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.9473 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5930
|
|||
|
|
|||
|
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 | 31 | | 0.250961 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.887910 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.247831 |
|
|||
|
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.087424 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9594
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186604
|
|||
|
|
|||
|
Printed all double excitations greater than 0.071965
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.8194 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 9.0762 %
|
|||
|
|
|||
|
Double Excitation Contribution : 90.9238 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3159
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 32 | | -0.074867 |
|
|||
|
| 5 6 | 1 1 | 81 | | 0.235775 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.148050 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.890203 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9357
|
|||
|
|
|||
|
Printed all single excitations greater than 0.060254
|
|||
|
|
|||
|
Printed all double excitations greater than 0.190708
|
|||
|
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= 0.756780
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.159383 4.337031
|
|||
|
2 0.756789 20.593281
|
|||
|
|
|||
|
Converged root to diff. -0.000009 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -198.607097043619831
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3370 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6122 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3878 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1068
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.937238 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.247319 |
|
|||
|
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.065010 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9715
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190381
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061279
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.5933 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.4076 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.5924 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.6346
|
|||
|
|
|||
|
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 | 31 | | 0.251840 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.889516 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.240484 |
|
|||
|
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.088809 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9594
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186984
|
|||
|
|
|||
|
Printed all double excitations greater than 0.070972
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.159383
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.160870 4.377488
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.160870
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.160867 4.377406
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -199.203019504839176
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3774 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9447 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0553 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1691
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.939073 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.241719 |
|
|||
|
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.064114 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9718
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190730
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060184
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
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= 0.803094
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1174857397 3.1969496015
|
|||
|
2 0.7061686564 19.2158266262
|
|||
|
3 0.7348742026 19.9969442730
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -199.246400493930480
|
|||
|
@@ 2 2 -198.657717577208473
|
|||
|
@@ 2 3 -198.629012031002048
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.1969 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9182 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2282 % / 1.8536 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8583
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.971029 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.098795 |
|
|||
|
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.030152 |
|
|||
|
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.033819 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9771
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197907
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028857
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2158 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 15.0785 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 4.2720 % / 80.6495 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4214
|
|||
|
|
|||
|
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 | 31 | | 0.111068 |
|
|||
|
| 1 2 | 2 1 | 32 | | -0.151062 |
|
|||
|
| 1 2 | 6 1 | 36 | | -0.087047 |
|
|||
|
| 5 6 | 1 1 | 81 | | 0.290808 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.095906 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.853009 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9296
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.077662
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.184306
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.9969 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0665 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5275 % / 2.4060 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7523
|
|||
|
|
|||
|
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 | 31 | | 0.462767 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.851360 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | 0.047728 |
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.072333 |
|
|||
|
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.040647 |
|
|||
|
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.036753 |
|
|||
|
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.044978 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9755
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197045
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034255
|
|||
|
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= 0.734874
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.117634 3.200981
|
|||
|
2 0.708354 19.275303
|
|||
|
3 0.734895 19.997505
|
|||
|
|
|||
|
Converged root to diff. -0.000021 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -198.628991409122335
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.2010 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9278 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2277 % / 1.8445 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8744
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.971097 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.098471 |
|
|||
|
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.030100 |
|
|||
|
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.033715 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9771
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197917
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028790
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2753 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 15.2238 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 4.2680 % / 80.5082 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4238
|
|||
|
|
|||
|
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 | 31 | | 0.113625 |
|
|||
|
| 1 2 | 2 1 | 32 | | -0.152557 |
|
|||
|
| 1 2 | 6 1 | 36 | | -0.087128 |
|
|||
|
| 5 6 | 1 1 | 81 | | 0.290687 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.096989 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.851972 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9293
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.078035
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.184148
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.9975 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9919 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5255 % / 2.4826 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6783
|
|||
|
|
|||
|
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 | 31 | | 0.462277 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.851506 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | 0.047044 |
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.078164 |
|
|||
|
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.040982 |
|
|||
|
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.036022 |
|
|||
|
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.043743 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9757
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196969
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034688
|
|||
|
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= 0.708354
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.117693 3.202598
|
|||
|
2 0.709181 19.297810
|
|||
|
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= 0.709181
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.117693 3.202586
|
|||
|
2 0.709157 19.297155
|
|||
|
|
|||
|
Converged root to diff. 0.000024 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -198.654728812780860
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.2026 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9312 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2276 % / 1.8412 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8803
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.971122 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.098351 |
|
|||
|
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.030082 |
|
|||
|
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.033683 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9771
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197920
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028766
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2972 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 15.2722 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 4.2670 % / 80.4609 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4246
|
|||
|
|
|||
|
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 | 31 | | 0.114640 |
|
|||
|
| 1 2 | 2 1 | 32 | | -0.153166 |
|
|||
|
| 1 2 | 6 1 | 36 | | -0.087171 |
|
|||
|
| 5 6 | 1 1 | 81 | | 0.290583 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.097095 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.851618 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9292
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.078159
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.184095
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.117693
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.118879 3.234872
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.118879
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.118879 3.234866
|
|||
|
|
|||
|
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 -199.245007083795429
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.2349 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9990 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2242 % / 1.7768 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9982
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.971594 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.096056 |
|
|||
|
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.029695 |
|
|||
|
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.032931 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197989
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028291
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
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
|
|||
|
3 8.06993570D-01 7.91819245D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.15921468
|
|||
|
2 0.75703878
|
|||
|
3 0.80699357
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
3 7.918192D-04
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.816026
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1592201256 4.3326000111
|
|||
|
2 0.7566945389 20.5907058279
|
|||
|
3 0.7635829114 20.7781479789
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -199.204666108024071
|
|||
|
@@ 3 2 -198.607191694693370
|
|||
|
@@ 3 3 -198.600303322182242
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3326 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.5727 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.4273 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0996
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.937019 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.247979 |
|
|||
|
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.065112 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9715
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190339
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061408
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.5907 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 84.0969 %
|
|||
|
|
|||
|
Double Excitation Contribution : 15.9031 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.2996
|
|||
|
|
|||
|
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 | 39 | | 0.247121 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.873224 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.301945 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9564
|
|||
|
|
|||
|
Printed all single excitations greater than 0.183409
|
|||
|
|
|||
|
Printed all double excitations greater than 0.079757
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7781 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 10.1624 %
|
|||
|
|
|||
|
Double Excitation Contribution : 89.8376 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3363
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 40 | | -0.072185 |
|
|||
|
| 5 7 | 1 1 | 89 | | 0.239079 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.176098 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.883922 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9353
|
|||
|
|
|||
|
Printed all single excitations greater than 0.063757
|
|||
|
|
|||
|
Printed all double excitations greater than 0.189565
|
|||
|
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= 0.763583
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.159364 4.336507
|
|||
|
2 0.756780 20.593035
|
|||
|
3 0.765145 20.820660
|
|||
|
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= 0.765145
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.159360 4.336407
|
|||
|
2 0.756780 20.593038
|
|||
|
3 0.765099 20.819389
|
|||
|
|
|||
|
Converged root to diff. 0.000047 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -198.598787727848759
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3364 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6069 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3931 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1058
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.937209 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.247412 |
|
|||
|
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.065020 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9715
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190375
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061296
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.5930 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.0527 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.9473 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5930
|
|||
|
|
|||
|
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 | 39 | | 0.250961 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.887910 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.247831 |
|
|||
|
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.087424 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9594
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186604
|
|||
|
|
|||
|
Printed all double excitations greater than 0.071965
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.8194 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 9.0762 %
|
|||
|
|
|||
|
Double Excitation Contribution : 90.9238 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3159
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 40 | | -0.074867 |
|
|||
|
| 5 7 | 1 1 | 89 | | 0.235775 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.148050 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.890203 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9357
|
|||
|
|
|||
|
Printed all single excitations greater than 0.060254
|
|||
|
|
|||
|
Printed all double excitations greater than 0.190708
|
|||
|
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= 0.756780
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.159383 4.337031
|
|||
|
2 0.756789 20.593281
|
|||
|
|
|||
|
Converged root to diff. -0.000009 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -198.607097041991381
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3370 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6122 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3878 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1068
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.937238 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.247319 |
|
|||
|
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.065010 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9715
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190381
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061279
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.5933 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.4076 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.5924 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.6346
|
|||
|
|
|||
|
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 | 39 | | 0.251840 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.889516 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.240484 |
|
|||
|
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.088809 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9594
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186984
|
|||
|
|
|||
|
Printed all double excitations greater than 0.070972
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.159383
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.160870 4.377488
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.160870
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.160867 4.377406
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -199.203019504840682
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3774 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9447 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0553 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1691
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.939073 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.241719 |
|
|||
|
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.064114 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9718
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190730
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060184
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
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= 0.803094
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1174857397 3.1969496015
|
|||
|
2 0.7061686564 19.2158266262
|
|||
|
3 0.7348742026 19.9969442730
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -199.246400493930452
|
|||
|
@@ 3 2 -198.657717577208473
|
|||
|
@@ 3 3 -198.629012031002020
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.1969 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9182 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2282 % / 1.8536 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8583
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.971029 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.098795 |
|
|||
|
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.030152 |
|
|||
|
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.033819 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9771
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197907
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028857
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2158 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 15.0785 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 4.2720 % / 80.6495 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4214
|
|||
|
|
|||
|
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 | 39 | | 0.111068 |
|
|||
|
| 1 3 | 2 1 | 40 | | -0.151062 |
|
|||
|
| 1 3 | 6 1 | 44 | | -0.087047 |
|
|||
|
| 5 7 | 1 1 | 89 | | 0.290808 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.095906 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.853009 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9296
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.077662
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.184306
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.9969 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0665 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5275 % / 2.4060 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7523
|
|||
|
|
|||
|
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 | 39 | | 0.462767 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.851360 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | 0.047728 |
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.072333 |
|
|||
|
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.040647 |
|
|||
|
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.036753 |
|
|||
|
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.044978 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9755
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197045
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034255
|
|||
|
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= 0.734874
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.117634 3.200981
|
|||
|
2 0.708354 19.275303
|
|||
|
3 0.734895 19.997505
|
|||
|
|
|||
|
Converged root to diff. -0.000021 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -198.628991409122307
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.2010 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9278 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2277 % / 1.8445 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8744
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.971097 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.098471 |
|
|||
|
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.030100 |
|
|||
|
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.033715 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9771
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197917
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028790
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2753 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 15.2238 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 4.2680 % / 80.5082 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4238
|
|||
|
|
|||
|
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 | 39 | | 0.113625 |
|
|||
|
| 1 3 | 2 1 | 40 | | -0.152557 |
|
|||
|
| 1 3 | 6 1 | 44 | | -0.087128 |
|
|||
|
| 5 7 | 1 1 | 89 | | 0.290687 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.096989 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.851972 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9293
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.078035
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.184148
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.9975 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9919 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5255 % / 2.4826 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6783
|
|||
|
|
|||
|
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 | 39 | | 0.462277 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.851506 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | 0.047044 |
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.078164 |
|
|||
|
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.040982 |
|
|||
|
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.036022 |
|
|||
|
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.043743 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9757
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196969
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034688
|
|||
|
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= 0.708354
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.117693 3.202598
|
|||
|
2 0.709181 19.297810
|
|||
|
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= 0.709181
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.117693 3.202586
|
|||
|
2 0.709157 19.297155
|
|||
|
|
|||
|
Converged root to diff. 0.000024 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -198.654728812780888
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.2026 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9312 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2276 % / 1.8412 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8803
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.971122 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.098351 |
|
|||
|
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.030082 |
|
|||
|
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.033683 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9771
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197920
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028766
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2972 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 15.2722 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 4.2670 % / 80.4609 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4246
|
|||
|
|
|||
|
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 | 39 | | 0.114640 |
|
|||
|
| 1 3 | 2 1 | 40 | | -0.153166 |
|
|||
|
| 1 3 | 6 1 | 44 | | -0.087171 |
|
|||
|
| 5 7 | 1 1 | 89 | | 0.290583 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.097095 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.851618 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9292
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.078159
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.184095
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.117693
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.118879 3.234872
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.118879
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.118879 3.234866
|
|||
|
|
|||
|
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 -199.245007083795400
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.2349 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9990 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2242 % / 1.7768 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9982
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.971594 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.096056 |
|
|||
|
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.029695 |
|
|||
|
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.032931 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197989
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028291
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 50936
|
|||
|
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= 0.892533
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3318307229 9.0295732943
|
|||
|
2 0.7621354844 20.7387614852
|
|||
|
3 0.8916283360 24.2624412231
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -199.032055510674923
|
|||
|
@@ 4 2 -198.601750749235975
|
|||
|
@@ 4 3 -198.472257897613503
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0296 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0611 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9389 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0247
|
|||
|
|
|||
|
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 | 32 | | -0.007813 |
|
|||
|
| 3 2 | 1 1 | 17 | | -0.007813 |
|
|||
|
| 6 7 | 1 1 | 70 | | -0.013310 |
|
|||
|
| 6 7 | 2 1 | 71 | | -0.005241 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.013310 |
|
|||
|
| 7 6 | 2 1 | 56 | | -0.005241 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.882920 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.410437 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9739
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004942
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199939
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7388 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.7474 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.2526 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0868
|
|||
|
|
|||
|
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 | 32 | | -0.054573 |
|
|||
|
| 3 2 | 1 1 | 17 | | -0.054573 |
|
|||
|
| 6 7 | 1 1 | 70 | | 0.024636 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.024636 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.406258 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.876116 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9694
|
|||
|
|
|||
|
Printed all single excitations greater than 0.017290
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199251
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.2624 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7708 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2292 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3394
|
|||
|
|
|||
|
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 | 32 | | 0.554117 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.554165 |
|
|||
|
| 6 7 | 1 1 | 70 | | -0.386915 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.386949 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 2 6 1 | 1 1 1 2 | 81 16 | 1821 | 0.059187 |
|
|||
|
| 3 5 1 6 | 1 9 2 1 | 16 89 | 10224 | 0.059182 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.060227 |
|
|||
|
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.114907 |
|
|||
|
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.114897 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9750
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191594
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057373
|
|||
|
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= 0.891628
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.331861 9.030404
|
|||
|
2 0.762199 20.740488
|
|||
|
3 0.891628 24.262437
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -198.472258065426075
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0304 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0611 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9389 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0247
|
|||
|
|
|||
|
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 | 32 | | -0.007813 |
|
|||
|
| 3 2 | 1 1 | 17 | | -0.007813 |
|
|||
|
| 6 7 | 1 1 | 70 | | -0.013311 |
|
|||
|
| 6 7 | 2 1 | 71 | | -0.005241 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.013311 |
|
|||
|
| 7 6 | 2 1 | 56 | | -0.005241 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.882907 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.410467 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9739
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004942
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199939
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7405 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.7483 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.2517 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0868
|
|||
|
|
|||
|
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 | 32 | | -0.054604 |
|
|||
|
| 3 2 | 1 1 | 17 | | -0.054604 |
|
|||
|
| 6 7 | 1 1 | 70 | | 0.024658 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.024658 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.406287 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.876097 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9694
|
|||
|
|
|||
|
Printed all single excitations greater than 0.017301
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199250
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.2624 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7704 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2296 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3394
|
|||
|
|
|||
|
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 | 32 | | 0.554116 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.554164 |
|
|||
|
| 6 7 | 1 1 | 70 | | -0.386914 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.386948 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 2 6 1 | 1 1 1 2 | 81 16 | 1821 | 0.059187 |
|
|||
|
| 3 5 1 6 | 1 9 2 1 | 16 89 | 10224 | 0.059182 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.060255 |
|
|||
|
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.114907 |
|
|||
|
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.114897 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9750
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191594
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057374
|
|||
|
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= 0.762199
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.336077 9.145125
|
|||
|
2 0.770848 20.975845
|
|||
|
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= 0.770848
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.335804 9.137699
|
|||
|
2 0.770294 20.960766
|
|||
|
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= 0.770294
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.335822 9.138177
|
|||
|
2 0.770330 20.961735
|
|||
|
|
|||
|
Converged root to diff. -0.000036 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -198.593556622234956
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1382 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0626 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9374 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0250
|
|||
|
|
|||
|
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 | 32 | | -0.007963 |
|
|||
|
| 3 2 | 1 1 | 17 | | -0.007963 |
|
|||
|
| 6 7 | 1 1 | 70 | | -0.013495 |
|
|||
|
| 6 7 | 2 1 | 71 | | -0.005249 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.013495 |
|
|||
|
| 7 6 | 2 1 | 56 | | -0.005249 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.880873 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.414315 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9737
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005003
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199937
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.9617 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.8776 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.1224 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0941
|
|||
|
|
|||
|
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 | 32 | | -0.058932 |
|
|||
|
| 3 2 | 1 1 | 17 | | -0.058932 |
|
|||
|
| 6 7 | 1 1 | 70 | | 0.027455 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.027455 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.408668 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.873158 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9684
|
|||
|
|
|||
|
Printed all single excitations greater than 0.018736
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199120
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.335822
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.348219 9.475512
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.348219
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.347898 9.466778
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.347898
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.347906 9.467005
|
|||
|
|
|||
|
Converged root to diff. -0.000008 for root 1 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -199.015980190901644
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.4670 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0671 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9329 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0259
|
|||
|
|
|||
|
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 | 32 | | -0.008378 |
|
|||
|
| 3 2 | 1 1 | 17 | | -0.008378 |
|
|||
|
| 6 7 | 1 1 | 70 | | -0.014044 |
|
|||
|
| 6 7 | 2 1 | 71 | | -0.005274 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.014044 |
|
|||
|
| 7 6 | 2 1 | 56 | | -0.005274 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.875313 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.424681 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9732
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005181
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199933
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101788
|
|||
|
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= 0.889444
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3130126696 8.5175080140
|
|||
|
2 0.6880118334 18.7217543406
|
|||
|
3 0.8661662732 23.5695832508
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -199.050873564044110
|
|||
|
@@ 4 2 -198.675874400168766
|
|||
|
@@ 4 3 -198.497719960364975
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5175 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2234 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1156 % / 99.6610 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0473
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 32 | | 0.013070 |
|
|||
|
| 3 2 | 1 1 | 17 | | -0.013070 |
|
|||
|
| 6 7 | 1 1 | 70 | | 0.026045 |
|
|||
|
| 6 7 | 2 1 | 71 | | 0.010753 |
|
|||
|
| 6 7 | 6 1 | 75 | | 0.009531 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.026045 |
|
|||
|
| 7 6 | 2 1 | 56 | | -0.010753 |
|
|||
|
| 7 6 | 6 1 | 60 | | -0.009531 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.913367 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.333465 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9734
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009453
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199776
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7218 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.2759 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1140 % / 98.6101 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1137
|
|||
|
|
|||
|
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 | 32 | | 0.072879 |
|
|||
|
| 3 2 | 1 1 | 17 | | -0.072879 |
|
|||
|
| 6 7 | 1 1 | 70 | | -0.024541 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.024541 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.330335 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.905599 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9701
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.022591
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198720
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5696 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7435 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4045 % / 1.8520 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5816
|
|||
|
|
|||
|
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 | 32 | | 0.552608 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.552608 |
|
|||
|
| 6 7 | 1 1 | 70 | | -0.423290 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.423290 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 2 6 1 | 1 1 1 2 | 81 16 | (-) 1821 | -0.033845 |
|
|||
|
| 3 5 1 6 | 1 9 2 1 | 16 89 | (-) 10224 | 0.033845 |
|
|||
|
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.053685 |
|
|||
|
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.053685 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197731
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030043
|
|||
|
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= 0.866166
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.313896 8.541531
|
|||
|
2 0.689615 18.765372
|
|||
|
3 0.866153 23.569229
|
|||
|
|
|||
|
Converged root to diff. 0.000013 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -198.497732987916123
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5415 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2246 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1155 % / 99.6599 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0474
|
|||
|
|
|||
|
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 | 32 | | 0.013118 |
|
|||
|
| 3 2 | 1 1 | 17 | | -0.013118 |
|
|||
|
| 6 7 | 1 1 | 70 | | 0.026130 |
|
|||
|
| 6 7 | 2 1 | 71 | | 0.010758 |
|
|||
|
| 6 7 | 6 1 | 75 | | 0.009529 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.026130 |
|
|||
|
| 7 6 | 2 1 | 56 | | -0.010758 |
|
|||
|
| 7 6 | 6 1 | 60 | | -0.009529 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.912864 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.334678 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9734
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009478
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199775
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7654 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.3038 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1138 % / 98.5824 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1149
|
|||
|
|
|||
|
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 | 32 | | 0.073640 |
|
|||
|
| 3 2 | 1 1 | 17 | | -0.073640 |
|
|||
|
| 6 7 | 1 1 | 70 | | -0.025034 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.025034 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.331266 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.904916 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9699
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.022837
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198692
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5692 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7492 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4036 % / 1.8472 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5901
|
|||
|
|
|||
|
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 | 32 | | 0.552647 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.552647 |
|
|||
|
| 6 7 | 1 1 | 70 | | -0.423274 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.423274 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 2 6 1 | 1 1 1 2 | 81 16 | (-) 1821 | -0.033793 |
|
|||
|
| 3 5 1 6 | 1 9 2 1 | 16 89 | (-) 10224 | 0.033793 |
|
|||
|
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.053588 |
|
|||
|
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.053588 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197736
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030005
|
|||
|
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= 0.689615
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.320206 8.713248
|
|||
|
2 0.700986 19.074793
|
|||
|
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= 0.700986
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.319818 8.702701
|
|||
|
2 0.700293 19.055943
|
|||
|
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= 0.700293
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.319842 8.703344
|
|||
|
2 0.700335 19.057077
|
|||
|
|
|||
|
Converged root to diff. -0.000042 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -198.663551509158168
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7033 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2327 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1150 % / 99.6524 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0483
|
|||
|
|
|||
|
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 | 32 | | 0.013472 |
|
|||
|
| 3 2 | 1 1 | 17 | | -0.013472 |
|
|||
|
| 6 7 | 1 1 | 70 | | 0.026686 |
|
|||
|
| 6 7 | 2 1 | 71 | | 0.010787 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.026686 |
|
|||
|
| 7 6 | 2 1 | 56 | | -0.010787 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.909561 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.342489 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9729
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009647
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199767
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.0571 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.5105 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1135 % / 98.3760 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1238
|
|||
|
|
|||
|
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 | 32 | | 0.079005 |
|
|||
|
| 3 2 | 1 1 | 17 | | -0.079005 |
|
|||
|
| 6 7 | 1 1 | 70 | | -0.028564 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.028564 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.337203 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.900328 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9687
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.024581
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198484
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.319842
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.331628 9.024046
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.331628
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.331294 9.014978
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.331294
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.331304 9.015235
|
|||
|
|
|||
|
Converged root to diff. -0.000009 for root 1 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -199.032582446295464
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0152 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2483 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1141 % / 99.6377 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0499
|
|||
|
|
|||
|
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 | 32 | | 0.014118 |
|
|||
|
| 3 2 | 1 1 | 17 | | -0.014118 |
|
|||
|
| 6 7 | 1 1 | 70 | | 0.027731 |
|
|||
|
| 6 7 | 2 1 | 71 | | 0.010846 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.027731 |
|
|||
|
| 7 6 | 2 1 | 56 | | -0.010846 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.903703 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.355959 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9724
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009965
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199752
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 54417
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.858963
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5254386739 14.2979136338
|
|||
|
2 0.7109355310 19.3455398816
|
|||
|
3 0.7725542938 21.0222717105
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.838447559720464
|
|||
|
@@ 5 2 -198.652950702640112
|
|||
|
@@ 5 3 -198.591331939845020
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2979 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.3545 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.6455 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7480
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | -0.209021 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.209021 |
|
|||
|
| 5 1 | 1 2 | 29 | | 0.900712 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.117859 |
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.100156 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.100156 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9657
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193240
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051558
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.3455 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.3111 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.6889 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1153
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.076858 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.076858 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.679299 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.679299 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9668
|
|||
|
|
|||
|
Printed all single excitations greater than 0.022900
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198685
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.0223 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 5.6493 %
|
|||
|
|
|||
|
Double Excitation Contribution : 94.3507 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2447
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 1 | 1 | | 0.184911 |
|
|||
|
| 5 1 | 1 2 | 29 | | 0.131754 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.650816 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.650816 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9480
|
|||
|
|
|||
|
Printed all single excitations greater than 0.047536
|
|||
|
|
|||
|
Printed all double excitations greater than 0.194269
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.772554
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.526239 14.319681
|
|||
|
2 0.717139 19.514348
|
|||
|
3 0.777907 21.167918
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.777907
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.526191 14.318379
|
|||
|
2 0.716766 19.504204
|
|||
|
3 0.777585 21.159169
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.777585
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.526193 14.318452
|
|||
|
2 0.716789 19.504813
|
|||
|
3 0.777605 21.159696
|
|||
|
|
|||
|
Converged root to diff. -0.000019 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -198.586281673568692
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3185 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.4146 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.5854 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7663
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | -0.210409 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.210409 |
|
|||
|
| 5 1 | 1 2 | 29 | | 0.900292 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.117994 |
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.098630 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.098630 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9656
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193302
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051324
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.5048 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.5698 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.4302 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1263
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.084489 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.084489 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.677808 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.677808 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9660
|
|||
|
|
|||
|
Printed all single excitations greater than 0.025058
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198424
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.1597 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 5.7926 %
|
|||
|
|
|||
|
Double Excitation Contribution : 94.2074 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2480
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 1 | 1 | | 0.187353 |
|
|||
|
| 5 1 | 1 2 | 29 | | 0.130560 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.649678 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.649678 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9467
|
|||
|
|
|||
|
Printed all single excitations greater than 0.048136
|
|||
|
|
|||
|
Printed all double excitations greater than 0.194121
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.716789
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.526726 14.332947
|
|||
|
2 0.720941 19.617794
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.720941
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.526691 14.331984
|
|||
|
2 0.720663 19.610240
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.720663
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.526693 14.332045
|
|||
|
2 0.720682 19.610745
|
|||
|
|
|||
|
Converged root to diff. -0.000019 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -198.643204611912182
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3320 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.4545 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.5455 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7786
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | -0.211352 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.211352 |
|
|||
|
| 5 1 | 1 2 | 29 | | 0.900003 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.118058 |
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.097619 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.097619 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9656
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193344
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051168
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.6107 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.7841 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.2159 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1348
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.090343 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.090343 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.676660 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.676660 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9654
|
|||
|
|
|||
|
Printed all single excitations greater than 0.026714
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198208
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.526693
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.528248 14.374363
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.528248
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.528237 14.374069
|
|||
|
|
|||
|
Converged root to diff. 0.000011 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -198.835648901370064
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3741 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.5695 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.4305 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8146
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | -0.214125 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.214125 |
|
|||
|
| 5 1 | 1 2 | 29 | | 0.899112 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.118242 |
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.094695 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.094695 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9654
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193463
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050717
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108691
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.539222
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2478858152 6.7453161586
|
|||
|
2 0.3904604535 10.6249694192
|
|||
|
3 0.3929433869 10.6925334749
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -199.116000418366241
|
|||
|
@@ 5 2 -198.973425780096676
|
|||
|
@@ 5 3 -198.970942846661245
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7453 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3611 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1273 % / 0.5116 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.4710
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 29 | | 0.974053 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003354 |
|
|||
|
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008956 |
|
|||
|
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.010706 |
|
|||
|
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.004541 |
|
|||
|
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.011583 |
|
|||
|
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005760 |
|
|||
|
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.004076 |
|
|||
|
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008426 |
|
|||
|
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | -0.003274 |
|
|||
|
| 5 1 1 1 | 3 2 2 1 | 31 2 | (-) 174 | -0.003412 |
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.006131 |
|
|||
|
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.008124 |
|
|||
|
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | 0.005192 |
|
|||
|
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.011758 |
|
|||
|
| 5 1 1 1 | 6 2 1 2 | 6 29 | (-) 4010 | -0.003451 |
|
|||
|
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.004027 |
|
|||
|
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.003674 |
|
|||
|
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.005696 |
|
|||
|
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | 0.003287 |
|
|||
|
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.005696 |
|
|||
|
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | 0.003287 |
|
|||
|
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.009513 |
|
|||
|
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009945 |
|
|||
|
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.003219 |
|
|||
|
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.003219 |
|
|||
|
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011116 |
|
|||
|
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.003713 |
|
|||
|
| 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.005950 |
|
|||
|
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004566 |
|
|||
|
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003381 |
|
|||
|
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008426 |
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.013070 |
|
|||
|
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.005517 |
|
|||
|
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | -0.003237 |
|
|||
|
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004734 |
|
|||
|
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003381 |
|
|||
|
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.007128 |
|
|||
|
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.004653 |
|
|||
|
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003814 |
|
|||
|
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003761 |
|
|||
|
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.004756 |
|
|||
|
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.005984 |
|
|||
|
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | -0.003462 |
|
|||
|
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003814 |
|
|||
|
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003761 |
|
|||
|
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004756 |
|
|||
|
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.005984 |
|
|||
|
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | -0.003462 |
|
|||
|
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.005121 |
|
|||
|
| 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | -0.003405 |
|
|||
|
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.004005 |
|
|||
|
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003600 |
|
|||
|
| 2 1 6 1 | 9 1 1 2 | 122 28 | (+) 3983 | -0.003720 |
|
|||
|
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003252 |
|
|||
|
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.005121 |
|
|||
|
| 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | -0.003405 |
|
|||
|
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.004005 |
|
|||
|
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.004612 |
|
|||
|
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.003975 |
|
|||
|
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.003392 |
|
|||
|
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | -0.003202 |
|
|||
|
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004111 |
|
|||
|
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.003975 |
|
|||
|
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.003392 |
|
|||
|
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | -0.003202 |
|
|||
|
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004111 |
|
|||
|
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003963 |
|
|||
|
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.004941 |
|
|||
|
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.004348 |
|
|||
|
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.004341 |
|
|||
|
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005752 |
|
|||
|
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003461 |
|
|||
|
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004540 |
|
|||
|
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004068 |
|
|||
|
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.006550 |
|
|||
|
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.009864 |
|
|||
|
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.004348 |
|
|||
|
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.004341 |
|
|||
|
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005752 |
|
|||
|
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003461 |
|
|||
|
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004540 |
|
|||
|
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.006550 |
|
|||
|
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.009864 |
|
|||
|
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004068 |
|
|||
|
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.008018 |
|
|||
|
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004321 |
|
|||
|
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004681 |
|
|||
|
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003862 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.010020 |
|
|||
|
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003257 |
|
|||
|
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | -0.003583 |
|
|||
|
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004374 |
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.010978 |
|
|||
|
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.004990 |
|
|||
|
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.004536 |
|
|||
|
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.006070 |
|
|||
|
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003525 |
|
|||
|
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.008018 |
|
|||
|
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004321 |
|
|||
|
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004681 |
|
|||
|
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003862 |
|
|||
|
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.010020 |
|
|||
|
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003257 |
|
|||
|
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | -0.003583 |
|
|||
|
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004374 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.010978 |
|
|||
|
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.004990 |
|
|||
|
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.004536 |
|
|||
|
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.006070 |
|
|||
|
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003525 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199360
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003197
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.6250 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3879 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1073 % / 99.5048 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0624
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | -0.036641 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.036641 |
|
|||
|
| 6 2 | 1 1 | 57 | | -0.018167 |
|
|||
|
| 7 3 | 1 1 | 72 | | 0.018167 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.687435 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.687435 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9739
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012456
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199612
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.6925 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.8108 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1027 % / 99.0865 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0904
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | -0.037352 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.037352 |
|
|||
|
| 5 1 | 1 2 | 29 | | 0.061233 |
|
|||
|
| 6 2 | 1 1 | 57 | | -0.018078 |
|
|||
|
| 7 3 | 1 1 | 72 | | -0.018078 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.685917 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.685917 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9737
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.018009
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199188
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.392943
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.248123 6.751782
|
|||
|
2 0.393823 10.716464
|
|||
|
3 0.396288 10.783542
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.396288
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.248119 6.751672
|
|||
|
2 0.393748 10.714440
|
|||
|
3 0.396214 10.781530
|
|||
|
|
|||
|
Converged root to diff. 0.000074 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -198.967672274407818
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7517 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3638 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1270 % / 0.5092 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.4977
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 29 | | 0.974058 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003353 |
|
|||
|
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008935 |
|
|||
|
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.010679 |
|
|||
|
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.004535 |
|
|||
|
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.011572 |
|
|||
|
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005758 |
|
|||
|
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.004075 |
|
|||
|
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008414 |
|
|||
|
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | -0.003268 |
|
|||
|
| 5 1 1 1 | 3 2 2 1 | 31 2 | (-) 174 | -0.003410 |
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.006111 |
|
|||
|
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.008116 |
|
|||
|
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | 0.005188 |
|
|||
|
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.011742 |
|
|||
|
| 5 1 1 1 | 6 2 1 2 | 6 29 | (-) 4010 | -0.003443 |
|
|||
|
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.004026 |
|
|||
|
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.003674 |
|
|||
|
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.005673 |
|
|||
|
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | 0.003286 |
|
|||
|
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.005673 |
|
|||
|
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | 0.003286 |
|
|||
|
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.009500 |
|
|||
|
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009927 |
|
|||
|
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.003216 |
|
|||
|
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.003216 |
|
|||
|
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011108 |
|
|||
|
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.003712 |
|
|||
|
| 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.005948 |
|
|||
|
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004563 |
|
|||
|
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003383 |
|
|||
|
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008414 |
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.013025 |
|
|||
|
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.005501 |
|
|||
|
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | -0.003234 |
|
|||
|
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004725 |
|
|||
|
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003383 |
|
|||
|
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.007116 |
|
|||
|
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.004647 |
|
|||
|
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003794 |
|
|||
|
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003758 |
|
|||
|
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.004735 |
|
|||
|
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.005959 |
|
|||
|
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | -0.003458 |
|
|||
|
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003794 |
|
|||
|
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003758 |
|
|||
|
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004735 |
|
|||
|
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.005959 |
|
|||
|
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | -0.003458 |
|
|||
|
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.005115 |
|
|||
|
| 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | -0.003404 |
|
|||
|
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.004003 |
|
|||
|
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003604 |
|
|||
|
| 2 1 6 1 | 9 1 1 2 | 122 28 | (+) 3983 | -0.003721 |
|
|||
|
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003246 |
|
|||
|
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.005115 |
|
|||
|
| 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | -0.003404 |
|
|||
|
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.004003 |
|
|||
|
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.004610 |
|
|||
|
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.003978 |
|
|||
|
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.003388 |
|
|||
|
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | -0.003201 |
|
|||
|
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004117 |
|
|||
|
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.003978 |
|
|||
|
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.003388 |
|
|||
|
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | -0.003201 |
|
|||
|
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004117 |
|
|||
|
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003967 |
|
|||
|
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.004940 |
|
|||
|
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.004339 |
|
|||
|
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.004337 |
|
|||
|
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005758 |
|
|||
|
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003460 |
|
|||
|
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004540 |
|
|||
|
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004066 |
|
|||
|
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.006537 |
|
|||
|
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.009846 |
|
|||
|
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.004339 |
|
|||
|
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.004337 |
|
|||
|
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005758 |
|
|||
|
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003460 |
|
|||
|
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004540 |
|
|||
|
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.006537 |
|
|||
|
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.009846 |
|
|||
|
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004066 |
|
|||
|
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007990 |
|
|||
|
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004319 |
|
|||
|
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004670 |
|
|||
|
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003857 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.009983 |
|
|||
|
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003254 |
|
|||
|
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | -0.003583 |
|
|||
|
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004355 |
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.010733 |
|
|||
|
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.004931 |
|
|||
|
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.004519 |
|
|||
|
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.006059 |
|
|||
|
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003521 |
|
|||
|
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007990 |
|
|||
|
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004319 |
|
|||
|
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004670 |
|
|||
|
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003857 |
|
|||
|
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.009983 |
|
|||
|
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003254 |
|
|||
|
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | -0.003583 |
|
|||
|
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004355 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.010733 |
|
|||
|
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.004931 |
|
|||
|
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.004519 |
|
|||
|
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.006059 |
|
|||
|
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003521 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199363
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003190
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7144 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3983 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1069 % / 99.4948 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0632
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | -0.037246 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.037246 |
|
|||
|
| 6 2 | 1 1 | 57 | | -0.018336 |
|
|||
|
| 7 3 | 1 1 | 72 | | 0.018336 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.687341 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.687341 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012622
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199601
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7815 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.8083 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1023 % / 99.0894 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0903
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | -0.037998 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.037998 |
|
|||
|
| 5 1 | 1 2 | 29 | | 0.060106 |
|
|||
|
| 6 2 | 1 1 | 57 | | -0.018223 |
|
|||
|
| 7 3 | 1 1 | 72 | | -0.018223 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.685867 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.685867 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9736
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.017982
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199190
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.393748
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.248122 6.751754
|
|||
|
2 0.393805 10.715977
|
|||
|
|
|||
|
Converged root to diff. -0.000056 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -198.970081297448189
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7518 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3638 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1270 % / 0.5092 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.4977
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 29 | | 0.974058 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003353 |
|
|||
|
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008935 |
|
|||
|
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.010679 |
|
|||
|
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.004535 |
|
|||
|
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.011572 |
|
|||
|
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005758 |
|
|||
|
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.004075 |
|
|||
|
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008414 |
|
|||
|
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | -0.003268 |
|
|||
|
| 5 1 1 1 | 3 2 2 1 | 31 2 | (-) 174 | -0.003410 |
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.006111 |
|
|||
|
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.008116 |
|
|||
|
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | 0.005188 |
|
|||
|
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.011742 |
|
|||
|
| 5 1 1 1 | 6 2 1 2 | 6 29 | (-) 4010 | -0.003443 |
|
|||
|
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.004026 |
|
|||
|
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.003674 |
|
|||
|
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.005673 |
|
|||
|
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | 0.003286 |
|
|||
|
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.005673 |
|
|||
|
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | 0.003286 |
|
|||
|
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.009500 |
|
|||
|
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009927 |
|
|||
|
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.003216 |
|
|||
|
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.003216 |
|
|||
|
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011108 |
|
|||
|
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.003712 |
|
|||
|
| 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.005948 |
|
|||
|
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004563 |
|
|||
|
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003383 |
|
|||
|
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008414 |
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.013025 |
|
|||
|
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.005501 |
|
|||
|
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | -0.003234 |
|
|||
|
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004725 |
|
|||
|
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003383 |
|
|||
|
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.007116 |
|
|||
|
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.004647 |
|
|||
|
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003794 |
|
|||
|
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003758 |
|
|||
|
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.004735 |
|
|||
|
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.005959 |
|
|||
|
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | -0.003458 |
|
|||
|
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003794 |
|
|||
|
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003758 |
|
|||
|
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004735 |
|
|||
|
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.005959 |
|
|||
|
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | -0.003458 |
|
|||
|
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.005115 |
|
|||
|
| 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | -0.003404 |
|
|||
|
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.004003 |
|
|||
|
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003604 |
|
|||
|
| 2 1 6 1 | 9 1 1 2 | 122 28 | (+) 3983 | -0.003721 |
|
|||
|
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003246 |
|
|||
|
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.005115 |
|
|||
|
| 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | -0.003404 |
|
|||
|
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.004003 |
|
|||
|
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.004610 |
|
|||
|
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.003978 |
|
|||
|
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.003388 |
|
|||
|
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | -0.003201 |
|
|||
|
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004117 |
|
|||
|
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.003978 |
|
|||
|
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.003388 |
|
|||
|
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | -0.003201 |
|
|||
|
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004117 |
|
|||
|
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003967 |
|
|||
|
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.004940 |
|
|||
|
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.004339 |
|
|||
|
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.004337 |
|
|||
|
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005758 |
|
|||
|
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003460 |
|
|||
|
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004540 |
|
|||
|
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004066 |
|
|||
|
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.006537 |
|
|||
|
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.009846 |
|
|||
|
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.004339 |
|
|||
|
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.004337 |
|
|||
|
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005758 |
|
|||
|
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003460 |
|
|||
|
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004540 |
|
|||
|
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.006537 |
|
|||
|
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.009846 |
|
|||
|
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004066 |
|
|||
|
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007990 |
|
|||
|
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004319 |
|
|||
|
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004670 |
|
|||
|
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003857 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.009983 |
|
|||
|
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003254 |
|
|||
|
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | -0.003583 |
|
|||
|
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004355 |
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.010733 |
|
|||
|
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.004931 |
|
|||
|
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.004519 |
|
|||
|
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.006059 |
|
|||
|
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003521 |
|
|||
|
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007990 |
|
|||
|
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004319 |
|
|||
|
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004670 |
|
|||
|
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003857 |
|
|||
|
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.009983 |
|
|||
|
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003254 |
|
|||
|
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | -0.003583 |
|
|||
|
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004355 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.010733 |
|
|||
|
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.004931 |
|
|||
|
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.004519 |
|
|||
|
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.006059 |
|
|||
|
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003521 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199363
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003190
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7160 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3983 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1069 % / 99.4948 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0632
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | -0.037246 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.037246 |
|
|||
|
| 6 2 | 1 1 | 57 | | -0.018336 |
|
|||
|
| 7 3 | 1 1 | 72 | | 0.018336 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.687341 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.687341 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012622
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199601
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.248122
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.248346 6.757832
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.248346
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.248346 6.757825
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -199.115540733114585
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7578 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3658 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1267 % / 0.5075 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.5170
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 29 | | 0.974060 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003352 |
|
|||
|
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008914 |
|
|||
|
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.010653 |
|
|||
|
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.004530 |
|
|||
|
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.011561 |
|
|||
|
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005755 |
|
|||
|
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.004074 |
|
|||
|
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008401 |
|
|||
|
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | -0.003262 |
|
|||
|
| 5 1 1 1 | 3 2 2 1 | 31 2 | (-) 174 | -0.003407 |
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.006093 |
|
|||
|
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.008108 |
|
|||
|
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | 0.005184 |
|
|||
|
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.011726 |
|
|||
|
| 5 1 1 1 | 6 2 1 2 | 6 29 | (-) 4010 | -0.003436 |
|
|||
|
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.004025 |
|
|||
|
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.003674 |
|
|||
|
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.005651 |
|
|||
|
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | 0.003284 |
|
|||
|
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.005651 |
|
|||
|
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | 0.003284 |
|
|||
|
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.009485 |
|
|||
|
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009909 |
|
|||
|
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.003213 |
|
|||
|
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.003213 |
|
|||
|
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011099 |
|
|||
|
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.003710 |
|
|||
|
| 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.005946 |
|
|||
|
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004561 |
|
|||
|
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003383 |
|
|||
|
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008401 |
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.012977 |
|
|||
|
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.005486 |
|
|||
|
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | -0.003231 |
|
|||
|
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004716 |
|
|||
|
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003383 |
|
|||
|
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.007103 |
|
|||
|
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.004641 |
|
|||
|
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003775 |
|
|||
|
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003755 |
|
|||
|
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.004716 |
|
|||
|
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.005936 |
|
|||
|
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | -0.003454 |
|
|||
|
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003775 |
|
|||
|
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003755 |
|
|||
|
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004716 |
|
|||
|
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.005936 |
|
|||
|
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | -0.003454 |
|
|||
|
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.005111 |
|
|||
|
| 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | -0.003404 |
|
|||
|
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.004003 |
|
|||
|
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003607 |
|
|||
|
| 2 1 6 1 | 9 1 1 2 | 122 28 | (+) 3983 | -0.003722 |
|
|||
|
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003240 |
|
|||
|
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.005111 |
|
|||
|
| 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | -0.003404 |
|
|||
|
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.004003 |
|
|||
|
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.004607 |
|
|||
|
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.003979 |
|
|||
|
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.003384 |
|
|||
|
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | -0.003200 |
|
|||
|
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004121 |
|
|||
|
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.003979 |
|
|||
|
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.003384 |
|
|||
|
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | -0.003200 |
|
|||
|
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004121 |
|
|||
|
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003970 |
|
|||
|
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.004941 |
|
|||
|
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.004331 |
|
|||
|
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.004333 |
|
|||
|
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005763 |
|
|||
|
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003459 |
|
|||
|
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004540 |
|
|||
|
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004066 |
|
|||
|
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.006524 |
|
|||
|
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.009830 |
|
|||
|
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.004331 |
|
|||
|
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.004333 |
|
|||
|
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005763 |
|
|||
|
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003459 |
|
|||
|
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004540 |
|
|||
|
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.006524 |
|
|||
|
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.009830 |
|
|||
|
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004066 |
|
|||
|
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007956 |
|
|||
|
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004315 |
|
|||
|
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004661 |
|
|||
|
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003853 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.009941 |
|
|||
|
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003249 |
|
|||
|
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | -0.003582 |
|
|||
|
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004337 |
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.010665 |
|
|||
|
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.004891 |
|
|||
|
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.004503 |
|
|||
|
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.006048 |
|
|||
|
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003516 |
|
|||
|
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007956 |
|
|||
|
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004315 |
|
|||
|
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004661 |
|
|||
|
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003853 |
|
|||
|
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.009941 |
|
|||
|
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003249 |
|
|||
|
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | -0.003582 |
|
|||
|
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004337 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.010665 |
|
|||
|
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.004891 |
|
|||
|
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.004503 |
|
|||
|
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.006048 |
|
|||
|
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003516 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199365
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003185
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.807448
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2589499081 7.0463854400
|
|||
|
2 0.6623614400 18.0237716291
|
|||
|
3 0.6833184447 18.5940407366
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -199.104936325519219
|
|||
|
@@ 6 2 -198.701524793627897
|
|||
|
@@ 6 3 -198.680567788900674
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0464 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 79.9497 %
|
|||
|
|
|||
|
Double Excitation Contribution : 20.0503 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.9969
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 31 | | 0.880545 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.396453 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9657
|
|||
|
|
|||
|
Printed all single excitations greater than 0.178829
|
|||
|
|
|||
|
Printed all double excitations greater than 0.089555
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.0238 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 14.7161 %
|
|||
|
|
|||
|
Double Excitation Contribution : 85.2839 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4154
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 83 | | -0.098232 |
|
|||
|
| 5 2 | 1 1 | 31 | | 0.357060 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.866925 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9427
|
|||
|
|
|||
|
Printed all single excitations greater than 0.076723
|
|||
|
|
|||
|
Printed all double excitations greater than 0.184699
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5940 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.5095 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.4905 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5143
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.948527 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.054875 |
|
|||
|
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.156759 |
|
|||
|
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.057517 |
|
|||
|
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.060746 |
|
|||
|
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.060554 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9685
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192364
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054738
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.683318
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.259564 7.063088
|
|||
|
2 0.666065 18.124546
|
|||
|
3 0.683192 18.590596
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.683192
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.259564 7.063103
|
|||
|
2 0.666069 18.124646
|
|||
|
3 0.683192 18.590587
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -198.680694727426584
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0631 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 80.2263 %
|
|||
|
|
|||
|
Double Excitation Contribution : 19.7737 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.0143
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 31 | | 0.882105 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.393220 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9658
|
|||
|
|
|||
|
Printed all single excitations greater than 0.179138
|
|||
|
|
|||
|
Printed all double excitations greater than 0.088935
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1246 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 14.6581 %
|
|||
|
|
|||
|
Double Excitation Contribution : 85.3419 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4144
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 83 | | -0.099257 |
|
|||
|
| 5 2 | 1 1 | 31 | | 0.355088 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.866881 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9420
|
|||
|
|
|||
|
Printed all single excitations greater than 0.076572
|
|||
|
|
|||
|
Printed all double excitations greater than 0.184761
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5906 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.5863 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.4137 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5339
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.948945 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.054623 |
|
|||
|
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.155310 |
|
|||
|
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.056966 |
|
|||
|
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.060264 |
|
|||
|
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.059866 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9685
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192444
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054456
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.666069
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.259646 7.065324
|
|||
|
2 0.666561 18.138043
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.666561
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.259644 7.065263
|
|||
|
2 0.666547 18.137660
|
|||
|
|
|||
|
Converged root to diff. 0.000014 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -198.697339489369369
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0653 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 80.2617 %
|
|||
|
|
|||
|
Double Excitation Contribution : 19.7383 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.0165
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 31 | | 0.882304 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.392806 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9658
|
|||
|
|
|||
|
Printed all single excitations greater than 0.179178
|
|||
|
|
|||
|
Printed all double excitations greater than 0.088856
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1377 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 14.6500 %
|
|||
|
|
|||
|
Double Excitation Contribution : 85.3500 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4143
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 83 | | -0.099533 |
|
|||
|
| 5 2 | 1 1 | 31 | | 0.354845 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.866889 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9420
|
|||
|
|
|||
|
Printed all single excitations greater than 0.076551
|
|||
|
|
|||
|
Printed all double excitations greater than 0.184770
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.259644
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.261449 7.114387
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.261449
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.261442 7.114195
|
|||
|
|
|||
|
Converged root to diff. 0.000007 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -199.102444376665943
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1142 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 81.0210 %
|
|||
|
|
|||
|
Double Excitation Contribution : 18.9790 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.0661
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 31 | | 0.886569 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.383819 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9661
|
|||
|
|
|||
|
Printed all single excitations greater than 0.180023
|
|||
|
|
|||
|
Printed all double excitations greater than 0.087130
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.738809
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2410383619 6.5589874762
|
|||
|
2 0.5848386380 15.9142688796
|
|||
|
3 0.6683782631 18.1874977160
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -199.122847871659104
|
|||
|
@@ 6 2 -198.779047595598627
|
|||
|
@@ 6 3 -198.695507970461307
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5590 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0427 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1770 % / 3.7804 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9264
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 31 | | 0.962436 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.166706 |
|
|||
|
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.041799 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196003
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039786
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9143 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 27.7957 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.8049 % / 69.3994 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6205
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 83 | | -0.168654 |
|
|||
|
| 5 2 | 1 1 | 31 | | 0.475397 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.786639 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9345
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.105443
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.169946
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1875 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4758 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6864 % / 1.8378 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2142
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.967368 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.077951 |
|
|||
|
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.057639 |
|
|||
|
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | -0.032210 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197460
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031776
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.668378
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.241279 6.565523
|
|||
|
2 0.587086 15.975433
|
|||
|
3 0.668301 18.185391
|
|||
|
|
|||
|
Converged root to diff. 0.000077 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -198.695585394764294
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5655 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0800 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1768 % / 3.7433 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9507
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 31 | | 0.962648 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.165698 |
|
|||
|
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.041684 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196041
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039598
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9754 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 27.7539 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.8026 % / 69.4435 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6198
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 83 | | -0.170413 |
|
|||
|
| 5 2 | 1 1 | 31 | | 0.474121 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.786723 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9342
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.105364
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.169995
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1854 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4918 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6804 % / 1.8279 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2345
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.967456 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.077564 |
|
|||
|
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.057301 |
|
|||
|
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | -0.032020 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9728
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197476
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031675
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.587086
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.241550 6.572896
|
|||
|
2 0.589581 16.043326
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.589581
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.241547 6.572819
|
|||
|
2 0.589510 16.041376
|
|||
|
|
|||
|
Converged root to diff. 0.000072 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -198.774376484743783
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5728 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1197 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1766 % / 3.7037 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9771
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 31 | | 0.962875 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.164624 |
|
|||
|
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.041559 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196081
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039397
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0414 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 27.7084 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.7993 % / 69.4923 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6191
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 83 | | -0.172395 |
|
|||
|
| 5 2 | 1 1 | 31 | | 0.472709 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.786817 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9339
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.105278
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.170049
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.241547
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.242620 6.602015
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.242620
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.242620 6.602023
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -199.121266342791955
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6020 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2693 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1762 % / 3.5546 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0798
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 31 | | 0.963726 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.160502 |
|
|||
|
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.041075 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9779
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196234
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038630
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.807448
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2589499081 7.0463854400
|
|||
|
2 0.6623614400 18.0237716291
|
|||
|
3 0.6833184447 18.5940407366
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -199.104936325519219
|
|||
|
@@ 7 2 -198.701524793627868
|
|||
|
@@ 7 3 -198.680567788900646
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0464 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 79.9497 %
|
|||
|
|
|||
|
Double Excitation Contribution : 20.0503 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.9969
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 39 | | 0.880545 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.396453 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9657
|
|||
|
|
|||
|
Printed all single excitations greater than 0.178829
|
|||
|
|
|||
|
Printed all double excitations greater than 0.089555
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.0238 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 14.7161 %
|
|||
|
|
|||
|
Double Excitation Contribution : 85.2839 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4154
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 91 | | -0.098232 |
|
|||
|
| 5 3 | 1 1 | 39 | | 0.357060 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.866925 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9427
|
|||
|
|
|||
|
Printed all single excitations greater than 0.076723
|
|||
|
|
|||
|
Printed all double excitations greater than 0.184699
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5940 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.5095 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.4905 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5143
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | 0.948527 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.054875 |
|
|||
|
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.156759 |
|
|||
|
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.057517 |
|
|||
|
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.060746 |
|
|||
|
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.060554 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9685
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192364
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054738
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.683318
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.259564 7.063088
|
|||
|
2 0.666065 18.124546
|
|||
|
3 0.683192 18.590596
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.683192
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.259564 7.063103
|
|||
|
2 0.666069 18.124646
|
|||
|
3 0.683192 18.590587
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -198.680694727426555
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0631 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 80.2263 %
|
|||
|
|
|||
|
Double Excitation Contribution : 19.7737 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.0143
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 39 | | 0.882105 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.393220 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9658
|
|||
|
|
|||
|
Printed all single excitations greater than 0.179138
|
|||
|
|
|||
|
Printed all double excitations greater than 0.088935
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1246 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 14.6581 %
|
|||
|
|
|||
|
Double Excitation Contribution : 85.3419 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4144
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 91 | | -0.099257 |
|
|||
|
| 5 3 | 1 1 | 39 | | 0.355088 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.866881 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9420
|
|||
|
|
|||
|
Printed all single excitations greater than 0.076572
|
|||
|
|
|||
|
Printed all double excitations greater than 0.184761
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5906 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.5863 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.4137 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5339
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | 0.948945 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.054623 |
|
|||
|
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.155310 |
|
|||
|
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.056966 |
|
|||
|
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.060264 |
|
|||
|
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.059866 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9685
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192444
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054456
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.666069
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.259646 7.065324
|
|||
|
2 0.666561 18.138043
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.666561
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.259644 7.065263
|
|||
|
2 0.666547 18.137660
|
|||
|
|
|||
|
Converged root to diff. 0.000014 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -198.697339489369341
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0653 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 80.2617 %
|
|||
|
|
|||
|
Double Excitation Contribution : 19.7383 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.0165
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 39 | | 0.882304 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.392806 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9658
|
|||
|
|
|||
|
Printed all single excitations greater than 0.179178
|
|||
|
|
|||
|
Printed all double excitations greater than 0.088856
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1377 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 14.6500 %
|
|||
|
|
|||
|
Double Excitation Contribution : 85.3500 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4143
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 91 | | -0.099533 |
|
|||
|
| 5 3 | 1 1 | 39 | | 0.354845 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.866889 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9420
|
|||
|
|
|||
|
Printed all single excitations greater than 0.076551
|
|||
|
|
|||
|
Printed all double excitations greater than 0.184770
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.259644
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.261449 7.114387
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.261449
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.261442 7.114195
|
|||
|
|
|||
|
Converged root to diff. 0.000007 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -199.102444376665943
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1142 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 81.0210 %
|
|||
|
|
|||
|
Double Excitation Contribution : 18.9790 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.0661
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 39 | | 0.886569 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.383819 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9661
|
|||
|
|
|||
|
Printed all single excitations greater than 0.180023
|
|||
|
|
|||
|
Printed all double excitations greater than 0.087130
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.738809
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2410383619 6.5589874762
|
|||
|
2 0.5848386380 15.9142688796
|
|||
|
3 0.6683782631 18.1874977160
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -199.122847871659104
|
|||
|
@@ 7 2 -198.779047595598627
|
|||
|
@@ 7 3 -198.695507970461279
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5590 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0427 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1770 % / 3.7804 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9264
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 39 | | 0.962436 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.166706 |
|
|||
|
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.041799 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196003
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039786
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9143 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 27.7957 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.8049 % / 69.3994 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6205
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 91 | | -0.168654 |
|
|||
|
| 5 3 | 1 1 | 39 | | 0.475397 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.786639 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9345
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.105443
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.169946
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1875 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4758 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6864 % / 1.8378 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2142
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | 0.967368 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.077951 |
|
|||
|
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.057639 |
|
|||
|
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | -0.032210 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197460
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031776
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.668378
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.241279 6.565523
|
|||
|
2 0.587086 15.975433
|
|||
|
3 0.668301 18.185391
|
|||
|
|
|||
|
Converged root to diff. 0.000077 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -198.695585394764265
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5655 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0800 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1768 % / 3.7433 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9507
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 39 | | 0.962648 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.165698 |
|
|||
|
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.041684 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196041
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039598
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9754 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 27.7539 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.8026 % / 69.4435 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6198
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 91 | | -0.170413 |
|
|||
|
| 5 3 | 1 1 | 39 | | 0.474121 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.786723 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9342
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.105364
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.169995
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1854 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4918 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6804 % / 1.8279 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2345
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | 0.967456 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.077564 |
|
|||
|
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.057301 |
|
|||
|
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | -0.032020 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9728
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197476
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031675
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.587086
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.241550 6.572896
|
|||
|
2 0.589581 16.043326
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.589581
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.241547 6.572819
|
|||
|
2 0.589510 16.041376
|
|||
|
|
|||
|
Converged root to diff. 0.000072 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -198.774376484743783
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5728 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1197 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1766 % / 3.7037 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9771
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 39 | | 0.962875 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.164624 |
|
|||
|
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.041559 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196081
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039397
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0414 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 27.7084 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.7993 % / 69.4923 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6191
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 91 | | -0.172395 |
|
|||
|
| 5 3 | 1 1 | 39 | | 0.472709 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.786817 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9339
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.105278
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.170049
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.241547
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.242620 6.602015
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.242620
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.242620 6.602023
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -199.121266342791955
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6020 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2693 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1762 % / 3.5546 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0798
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 39 | | 0.963726 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.160502 |
|
|||
|
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.041075 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9779
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196234
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038630
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 50936
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.790386
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3812889568 10.3754002996
|
|||
|
2 0.7158908950 19.4803821974
|
|||
|
3 0.7886694319 21.4607869273
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -198.982597276763642
|
|||
|
@@ 8 2 -198.647995338560861
|
|||
|
@@ 8 3 -198.575216801660730
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3754 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0889 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9111 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0298
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | -0.017222 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.017222 |
|
|||
|
| 6 3 | 1 1 | 32 | | -0.009082 |
|
|||
|
| 7 2 | 1 1 | 17 | | 0.009082 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.688912 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.688912 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9747
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005963
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199911
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.4804 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.5262 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.4738 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1245
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | -0.083246 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.083246 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.678049 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.678049 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9661
|
|||
|
|
|||
|
Printed all single excitations greater than 0.024708
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198468
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.4608 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.1629 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.8371 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4293
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.674023 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.674023 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.114011 |
|
|||
|
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.114011 |
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.065643 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.065643 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9712
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192003
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055990
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.788669
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.381334 10.376625
|
|||
|
2 0.716012 19.483680
|
|||
|
3 0.788667 21.460721
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -198.575219225926929
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3766 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0889 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9111 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0298
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | -0.017222 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.017222 |
|
|||
|
| 6 3 | 1 1 | 32 | | -0.009082 |
|
|||
|
| 7 2 | 1 1 | 17 | | 0.009082 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.688912 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.688912 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9747
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005963
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199911
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.4837 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.5321 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.4679 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1247
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | -0.083419 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.083419 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.678026 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.678026 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9661
|
|||
|
|
|||
|
Printed all single excitations greater than 0.024756
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198462
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.4607 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.1603 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.8397 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4286
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.674014 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.674014 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.114011 |
|
|||
|
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.114011 |
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.065746 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.065746 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9712
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055999
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.716012
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.383211 10.427699
|
|||
|
2 0.720993 19.619205
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.720993
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.383084 10.424248
|
|||
|
2 0.720660 19.610150
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.720660
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.383093 10.424479
|
|||
|
2 0.720682 19.610755
|
|||
|
|
|||
|
Converged root to diff. -0.000022 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -198.643204233676727
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.4245 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0904 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9096 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0301
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | -0.017396 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.017396 |
|
|||
|
| 6 3 | 1 1 | 32 | | -0.009143 |
|
|||
|
| 7 2 | 1 1 | 17 | | 0.009143 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.688866 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.688866 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9746
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006012
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199910
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.6108 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.7815 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.2185 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1347
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | -0.090272 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.090272 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.676667 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.676667 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9654
|
|||
|
|
|||
|
Printed all single excitations greater than 0.026695
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198210
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.383093
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.391162 10.644066
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.391162
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.390981 10.639136
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.390981
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.390985 10.639247
|
|||
|
|
|||
|
Converged root to diff. -0.000004 for root 1 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -198.972901091024539
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.6392 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0963 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9037 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0310
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | -0.018109 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.018109 |
|
|||
|
| 6 3 | 1 1 | 32 | | -0.009349 |
|
|||
|
| 7 2 | 1 1 | 17 | | 0.009349 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.688691 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.688691 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9744
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006207
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199904
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101788
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.789086
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3842654156 10.4563938616
|
|||
|
2 0.6273904724 17.0721631932
|
|||
|
3 0.7731126234 21.0374646340
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -198.979620818037631
|
|||
|
@@ 8 2 -198.736495761241002
|
|||
|
@@ 8 3 -198.590773610163950
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.4564 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3683 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1082 % / 99.5235 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0608
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | -0.035473 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.035473 |
|
|||
|
| 6 3 | 1 1 | 32 | | -0.017846 |
|
|||
|
| 7 2 | 1 1 | 17 | | -0.017846 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.687627 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.687627 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9741
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012138
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199631
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0722 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.2946 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1257 % / 98.5797 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1145
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.071438 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.071438 |
|
|||
|
| 6 3 | 1 1 | 32 | | -0.029595 |
|
|||
|
| 7 2 | 1 1 | 17 | | 0.029595 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.680027 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.680027 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9679
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.022756
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198701
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.0375 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7039 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6196 % / 1.6766 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5231
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.689187 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.689187 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.057163 |
|
|||
|
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.057163 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.041476 |
|
|||
|
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.041476 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197691
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030306
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.773113
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.384680 10.467671
|
|||
|
2 0.628572 17.104304
|
|||
|
3 0.773095 21.036975
|
|||
|
|
|||
|
Converged root to diff. 0.000018 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -198.590791592264253
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.4677 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3696 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1081 % / 99.5222 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0609
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | -0.035553 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.035553 |
|
|||
|
| 6 3 | 1 1 | 32 | | -0.017867 |
|
|||
|
| 7 2 | 1 1 | 17 | | -0.017867 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.687618 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.687618 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9741
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012160
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199630
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1043 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.3195 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1256 % / 98.5550 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1156
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.072205 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.072205 |
|
|||
|
| 6 3 | 1 1 | 32 | | -0.029784 |
|
|||
|
| 7 2 | 1 1 | 17 | | 0.029784 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.679840 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.679840 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9678
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.022974
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198676
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.0370 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7071 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6186 % / 1.6743 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5278
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.689206 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.689206 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.057119 |
|
|||
|
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.057119 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.041441 |
|
|||
|
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.041441 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197694
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030285
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.628572
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.388314 10.566559
|
|||
|
2 0.638684 17.379473
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.638684
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.388066 10.559824
|
|||
|
2 0.638009 17.361118
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.638009
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.388083 10.560271
|
|||
|
2 0.638054 17.362328
|
|||
|
|
|||
|
Converged root to diff. -0.000044 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -198.725832398187748
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.5603 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3805 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1076 % / 99.5119 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0618
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | -0.036208 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.036208 |
|
|||
|
| 6 3 | 1 1 | 32 | | -0.018046 |
|
|||
|
| 7 2 | 1 1 | 17 | | -0.018046 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.687505 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.687505 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9740
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012337
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199619
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.3623 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.5451 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1258 % / 98.3291 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1253
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.078891 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.078891 |
|
|||
|
| 6 3 | 1 1 | 32 | | -0.031327 |
|
|||
|
| 7 2 | 1 1 | 17 | | 0.031327 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.678251 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.678251 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9667
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.024860
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198449
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.388083
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.393931 10.719421
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.393931
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.393802 10.715886
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.393802
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.393804 10.715965
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 1 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -198.970081771478590
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7160 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3986 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1069 % / 99.4945 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0633
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | -0.037261 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.037261 |
|
|||
|
| 6 3 | 1 1 | 32 | | -0.018345 |
|
|||
|
| 7 2 | 1 1 | 17 | | -0.018345 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.687338 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.687338 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012627
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199601
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.7661907968
|
|||
|
Total MP2 energy: -199.3422483928
|
|||
|
Total CC2 energy: -199.3510853116
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.8840645 | 24.05662 | 194029.726 | 94.49 |
|
|||
|
| ^1Ag | 2 | 0.8865147 | 24.12329 | 194567.491 | 95.05 |
|
|||
|
| ^1Ag | 3 | 0.8973811 | 24.41898 | 196952.378 | 93.07 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.8265193 | 22.49074 | 181400.026 | 98.77 |
|
|||
|
| ^3Ag | 2 | 0.8642661 | 23.51788 | 189684.481 | 98.49 |
|
|||
|
| ^3Ag | 3 | 0.8646944 | 23.52953 | 189778.478 | 98.73 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.1682929 | 4.57948 | 36936.027 | 95.38 |
|
|||
|
| ^1B3u | 2 | 0.7420531 | 20.19229 | 162861.836 | 93.68 |
|
|||
|
| ^1B3u | 3 | 0.7886555 | 21.46041 | 173089.877 | 92.51 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.1229767 | 3.34637 | 26990.261 | 98.71 |
|
|||
|
| ^3B3u | 2 | 0.7269682 | 19.78181 | 159551.074 | 98.04 |
|
|||
|
| ^3B3u | 3 | 0.7727480 | 21.02754 | 169598.580 | 96.53 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.1682929 | 4.57948 | 36936.027 | 95.38 |
|
|||
|
| ^1B2u | 2 | 0.7420531 | 20.19229 | 162861.836 | 93.68 |
|
|||
|
| ^1B2u | 3 | 0.7886555 | 21.46041 | 173089.877 | 92.51 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.1229767 | 3.34637 | 26990.261 | 98.71 |
|
|||
|
| ^3B2u | 2 | 0.7269682 | 19.78181 | 159551.074 | 98.04 |
|
|||
|
| ^3B2u | 3 | 0.7727480 | 21.02754 | 169598.580 | 96.53 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.8865152 | 24.12331 | 194567.595 | 94.55 |
|
|||
|
| ^1B1g | 2 | 0.8872837 | 24.14422 | 194736.258 | 95.23 |
|
|||
|
| ^1B1g | 3 | 0.8981310 | 24.43939 | 197116.962 | 92.33 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.8642663 | 23.51788 | 189684.527 | 98.49 |
|
|||
|
| ^3B1g | 2 | 0.8872912 | 24.14442 | 194737.905 | 98.10 |
|
|||
|
| ^3B1g | 3 | 0.8969162 | 24.40633 | 196850.344 | 96.25 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.5416150 | 14.73809 | 118870.757 | 96.59 |
|
|||
|
| ^1B1u | 2 | 0.7715420 | 20.99472 | 169333.885 | 94.31 |
|
|||
|
| ^1B1u | 3 | 0.8307175 | 22.60497 | 182321.422 | 93.18 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.2581488 | 7.02459 | 56657.110 | 99.50 |
|
|||
|
| ^3B1u | 2 | 0.7374864 | 20.06802 | 161859.545 | 98.16 |
|
|||
|
| ^3B1u | 3 | 0.7587265 | 20.64600 | 166521.216 | 97.90 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.2913528 | 7.92811 | 63944.549 | 93.90 |
|
|||
|
| ^1B2g | 2 | 0.6656602 | 18.11354 | 146095.532 | 94.08 |
|
|||
|
| ^1B2g | 3 | 0.8537123 | 23.23069 | 187368.183 | 94.95 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.2569758 | 6.99267 | 56399.672 | 98.49 |
|
|||
|
| ^3B2g | 2 | 0.6531142 | 17.77214 | 143341.988 | 97.80 |
|
|||
|
| ^3B2g | 3 | 0.8441019 | 22.96918 | 185258.960 | 97.91 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.2913528 | 7.92811 | 63944.549 | 93.90 |
|
|||
|
| ^1B3g | 2 | 0.6656602 | 18.11354 | 146095.532 | 94.08 |
|
|||
|
| ^1B3g | 3 | 0.8537123 | 23.23069 | 187368.183 | 94.95 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.2569758 | 6.99267 | 56399.672 | 98.49 |
|
|||
|
| ^3B3g | 2 | 0.6531142 | 17.77214 | 143341.988 | 97.80 |
|
|||
|
| ^3B3g | 3 | 0.8441019 | 22.96918 | 185258.960 | 97.91 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.7715421 | 20.99473 | 169333.915 | 94.31 |
|
|||
|
| ^1Au | 2 | 0.7732033 | 21.03993 | 169698.512 | 94.48 |
|
|||
|
| ^1Au | 3 | 1.0122396 | 27.54444 | 222160.904 | 92.57 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.7587282 | 20.64604 | 166521.582 | 97.90 |
|
|||
|
| ^3Au | 2 | 0.7733715 | 21.04451 | 169735.419 | 97.71 |
|
|||
|
| ^3Au | 3 | 1.0042447 | 27.32689 | 220406.244 | 96.85 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -198.4670208247
|
|||
|
2 ^1Ag -198.4645705859
|
|||
|
3 ^1Ag -198.4537042408
|
|||
|
1 ^3Ag -198.5245659710
|
|||
|
2 ^3Ag -198.4868192160
|
|||
|
3 ^3Ag -198.4863909345
|
|||
|
1 ^1B3u -199.1827923876
|
|||
|
2 ^1B3u -198.6090321818
|
|||
|
3 ^1B3u -198.5624297976
|
|||
|
1 ^3B3u -199.2281086326
|
|||
|
2 ^3B3u -198.6241171232
|
|||
|
3 ^3B3u -198.5783373133
|
|||
|
1 ^1B2u -199.1827923876
|
|||
|
2 ^1B2u -198.6090321818
|
|||
|
3 ^1B2u -198.5624297976
|
|||
|
1 ^3B2u -199.2281086326
|
|||
|
2 ^3B2u -198.6241171232
|
|||
|
3 ^3B2u -198.5783373133
|
|||
|
1 ^1B1g -198.4645701113
|
|||
|
2 ^1B1g -198.4638016263
|
|||
|
3 ^1B1g -198.4529543398
|
|||
|
1 ^3B1g -198.4868190081
|
|||
|
2 ^3B1g -198.4637941213
|
|||
|
3 ^3B1g -198.4541691419
|
|||
|
1 ^1B1u -198.8094702857
|
|||
|
2 ^1B1u -198.5795433541
|
|||
|
3 ^1B1u -198.5203677836
|
|||
|
1 ^3B1u -199.0929365210
|
|||
|
2 ^3B1u -198.6135989552
|
|||
|
3 ^3B1u -198.5923588185
|
|||
|
1 ^1B2g -199.0597325077
|
|||
|
2 ^1B2g -198.6854250820
|
|||
|
3 ^1B2g -198.4973730466
|
|||
|
1 ^3B2g -199.0941094970
|
|||
|
2 ^3B2g -198.6979711533
|
|||
|
3 ^3B2g -198.5069833737
|
|||
|
1 ^1B3g -199.0597325077
|
|||
|
2 ^1B3g -198.6854250820
|
|||
|
3 ^1B3g -198.4973730466
|
|||
|
1 ^3B3g -199.0941094970
|
|||
|
2 ^3B3g -198.6979711533
|
|||
|
3 ^3B3g -198.5069833737
|
|||
|
1 ^1Au -198.5795432164
|
|||
|
2 ^1Au -198.5778819909
|
|||
|
3 ^1Au -198.3388457457
|
|||
|
1 ^3Au -198.5923571479
|
|||
|
2 ^3Au -198.5777138291
|
|||
|
3 ^3Au -198.3468405617
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.7661907968
|
|||
|
Total RSTAR energy: -199.3510853116
|
|||
|
Total CCSD energy: -199.3415720748
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.5001130 | 13.60877 | 109762.115 | 0.26 |
|
|||
|
| ^1Ag | 2 | 0.5065237 | 13.78321 | 111169.102 | 0.55 |
|
|||
|
| ^1Ag | 3 | 0.8692487 | 23.65346 | 190778.039 | 72.67 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.8254389 | 22.46133 | 181162.890 | 98.70 |
|
|||
|
| ^3Ag | 2 | 0.8583996 | 23.35824 | 188396.939 | 98.45 |
|
|||
|
| ^3Ag | 3 | 0.8671618 | 23.59667 | 190320.020 | 98.59 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.1640397 | 4.46375 | 36002.558 | 93.32 |
|
|||
|
| ^1B3u | 2 | 0.7598186 | 20.67571 | 166760.897 | 94.89 |
|
|||
|
| ^1B3u | 3 | 0.8160260 | 22.20520 | 179097.015 | 91.52 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.1193642 | 3.24807 | 26197.419 | 98.46 |
|
|||
|
| ^3B3u | 2 | 0.7369660 | 20.05387 | 161745.347 | 98.41 |
|
|||
|
| ^3B3u | 3 | 0.8030943 | 21.85331 | 176258.830 | 96.85 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.1640397 | 4.46375 | 36002.558 | 93.32 |
|
|||
|
| ^1B2u | 2 | 0.7598186 | 20.67571 | 166760.897 | 94.89 |
|
|||
|
| ^1B2u | 3 | 0.8160260 | 22.20520 | 179097.015 | 91.52 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.1193642 | 3.24807 | 26197.419 | 98.46 |
|
|||
|
| ^3B2u | 2 | 0.7369660 | 20.05387 | 161745.347 | 98.41 |
|
|||
|
| ^3B2u | 3 | 0.8030943 | 21.85331 | 176258.830 | 96.85 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.5001118 | 13.60874 | 109761.858 | 0.14 |
|
|||
|
| ^1B1g | 2 | 0.8914441 | 24.25743 | 195649.371 | 94.60 |
|
|||
|
| ^1B1g | 3 | 0.8925328 | 24.28705 | 195888.312 | 95.49 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.4885614 | 13.29443 | 107226.823 | 0.51 |
|
|||
|
| ^3B1g | 2 | 0.8671599 | 23.59662 | 190319.600 | 98.59 |
|
|||
|
| ^3B1g | 3 | 0.8894444 | 24.20301 | 195210.479 | 97.74 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.5391917 | 14.67215 | 118338.909 | 95.11 |
|
|||
|
| ^1B1u | 2 | 0.7878931 | 21.43966 | 172922.553 | 94.90 |
|
|||
|
| ^1B1u | 3 | 0.8589634 | 23.37358 | 188520.670 | 93.56 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.2426595 | 6.60310 | 53257.602 | 99.44 |
|
|||
|
| ^3B1u | 2 | 0.5371990 | 14.61793 | 117901.546 | 1.05 |
|
|||
|
| ^3B1u | 3 | 0.5392218 | 14.67297 | 118345.511 | 1.35 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.2748221 | 7.47829 | 60316.489 | 88.15 |
|
|||
|
| ^1B2g | 2 | 0.6845956 | 18.62879 | 150251.357 | 94.77 |
|
|||
|
| ^1B2g | 3 | 0.8074482 | 21.97178 | 177214.401 | 18.55 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.2493359 | 6.78477 | 54722.897 | 97.73 |
|
|||
|
| ^3B2g | 2 | 0.6685727 | 18.19279 | 146734.756 | 98.20 |
|
|||
|
| ^3B2g | 3 | 0.7388086 | 20.10401 | 162149.753 | 27.76 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.2748221 | 7.47829 | 60316.489 | 88.15 |
|
|||
|
| ^1B3g | 2 | 0.6845956 | 18.62879 | 150251.357 | 94.77 |
|
|||
|
| ^1B3g | 3 | 0.8074482 | 21.97178 | 177214.401 | 18.55 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.2493359 | 6.78477 | 54722.897 | 97.73 |
|
|||
|
| ^3B3g | 2 | 0.6685727 | 18.19279 | 146734.756 | 98.20 |
|
|||
|
| ^3B3g | 3 | 0.7388086 | 20.10401 | 162149.753 | 27.76 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.5345849 | 14.54679 | 117327.817 | 0.25 |
|
|||
|
| ^1Au | 2 | 0.7878935 | 21.43967 | 172922.624 | 94.90 |
|
|||
|
| ^1Au | 3 | 0.7903861 | 21.50750 | 173469.700 | 95.10 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.5371986 | 14.61792 | 117901.470 | 1.05 |
|
|||
|
| ^3Au | 2 | 0.7732070 | 21.04003 | 169699.323 | 98.36 |
|
|||
|
| ^3Au | 3 | 0.7890857 | 21.47211 | 173184.297 | 98.19 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -198.8414590762
|
|||
|
2 ^1Ag -198.8350483732
|
|||
|
3 ^1Ag -198.4723233609
|
|||
|
1 ^3Ag -198.5161332057
|
|||
|
2 ^3Ag -198.4831724514
|
|||
|
3 ^3Ag -198.4744102520
|
|||
|
1 ^1B3u -199.1775323471
|
|||
|
2 ^1B3u -198.5817535138
|
|||
|
3 ^1B3u -198.5255460249
|
|||
|
1 ^3B3u -199.2222078489
|
|||
|
2 ^3B3u -198.6046060404
|
|||
|
3 ^3B3u -198.5384777461
|
|||
|
1 ^1B2u -199.1775323471
|
|||
|
2 ^1B2u -198.5817535138
|
|||
|
3 ^1B2u -198.5255460249
|
|||
|
1 ^3B2u -199.2222078489
|
|||
|
2 ^3B2u -198.6046060404
|
|||
|
3 ^3B2u -198.5384777461
|
|||
|
1 ^1B1g -198.8414602486
|
|||
|
2 ^1B1g -198.4501279409
|
|||
|
3 ^1B1g -198.4490392436
|
|||
|
1 ^3B1g -198.8530107163
|
|||
|
2 ^3B1g -198.4744121618
|
|||
|
3 ^3B1g -198.4521276791
|
|||
|
1 ^1B1u -198.8023803258
|
|||
|
2 ^1B1u -198.5536789426
|
|||
|
3 ^1B1u -198.4826086924
|
|||
|
1 ^3B1u -199.0989125847
|
|||
|
2 ^3B1u -198.8043730979
|
|||
|
3 ^3B1u -198.8023502449
|
|||
|
1 ^1B2g -199.0667499289
|
|||
|
2 ^1B2g -198.6569765155
|
|||
|
3 ^1B2g -198.5341238461
|
|||
|
1 ^3B2g -199.0922362091
|
|||
|
2 ^3B2g -198.6729993261
|
|||
|
3 ^3B2g -198.6027634300
|
|||
|
1 ^1B3g -199.0667499289
|
|||
|
2 ^1B3g -198.6569765155
|
|||
|
3 ^1B3g -198.5341238461
|
|||
|
1 ^3B3g -199.0922362091
|
|||
|
2 ^3B3g -198.6729993261
|
|||
|
3 ^3B3g -198.6027634300
|
|||
|
1 ^1Au -198.8069871994
|
|||
|
2 ^1Au -198.5536786219
|
|||
|
3 ^1Au -198.5511859583
|
|||
|
1 ^3Au -198.8043734476
|
|||
|
2 ^3Au -198.5683650618
|
|||
|
3 ^3Au -198.5524863491
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.7661907968
|
|||
|
Total RSTAR energy: -199.3415720748
|
|||
|
Total CC3 energy: -199.3638862336
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.3479065 | 9.46702 | 76356.646 | 0.13 |
|
|||
|
| ^1Ag | 2 | 0.3589888 | 9.76858 | 78788.927 | 0.30 |
|
|||
|
| ^1Ag | 3 | 0.7557630 | 20.56536 | 165870.804 | 25.85 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.8252329 | 22.45573 | 181117.676 | 97.97 |
|
|||
|
| ^3Ag | 2 | 0.8534712 | 23.22413 | 187315.270 | 97.05 |
|
|||
|
| ^3Ag | 3 | 0.8661552 | 23.56928 | 190099.097 | 97.75 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.1608667 | 4.37741 | 35306.166 | 90.94 |
|
|||
|
| ^1B3u | 2 | 0.7567892 | 20.59328 | 166096.027 | 87.41 |
|
|||
|
| ^1B3u | 3 | 0.7650985 | 20.81939 | 167919.711 | 9.08 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.1188791 | 3.23487 | 26090.957 | 98.00 |
|
|||
|
| ^3B3u | 2 | 0.7091574 | 19.29716 | 155642.062 | 15.27 |
|
|||
|
| ^3B3u | 3 | 0.7348948 | 19.99751 | 161290.769 | 96.99 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.1608667 | 4.37741 | 35306.166 | 90.94 |
|
|||
|
| ^1B2u | 2 | 0.7567892 | 20.59328 | 166096.027 | 87.41 |
|
|||
|
| ^1B2u | 3 | 0.7650985 | 20.81939 | 167919.711 | 9.08 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.1188791 | 3.23487 | 26090.957 | 98.00 |
|
|||
|
| ^3B2u | 2 | 0.7091574 | 19.29716 | 155642.062 | 15.27 |
|
|||
|
| ^3B2u | 3 | 0.7348948 | 19.99751 | 161290.769 | 96.99 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.3479060 | 9.46700 | 76356.550 | 0.07 |
|
|||
|
| ^1B1g | 2 | 0.7703296 | 20.96174 | 169067.806 | 0.88 |
|
|||
|
| ^1B1g | 3 | 0.8916282 | 24.26244 | 195689.762 | 91.77 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.3313038 | 9.01523 | 72712.776 | 0.25 |
|
|||
|
| ^3B1g | 2 | 0.7003347 | 19.05708 | 153705.704 | 1.51 |
|
|||
|
| ^3B1g | 3 | 0.8661532 | 23.56923 | 190098.663 | 97.75 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.5282373 | 14.37407 | 115934.693 | 93.57 |
|
|||
|
| ^1B1u | 2 | 0.7206816 | 19.61074 | 158171.332 | 1.78 |
|
|||
|
| ^1B1u | 3 | 0.7776046 | 21.15970 | 170664.473 | 5.79 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.2483455 | 6.75782 | 54505.537 | 99.37 |
|
|||
|
| ^3B1u | 2 | 0.3938049 | 10.71598 | 86430.192 | 0.40 |
|
|||
|
| ^3B1u | 3 | 0.3962140 | 10.78153 | 86958.912 | 0.81 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.2614419 | 7.11419 | 57379.855 | 81.02 |
|
|||
|
| ^1B2g | 2 | 0.6665467 | 18.13766 | 146290.100 | 14.65 |
|
|||
|
| ^1B2g | 3 | 0.6831915 | 18.59059 | 149943.203 | 92.59 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.2426199 | 6.60202 | 53248.911 | 96.27 |
|
|||
|
| ^3B2g | 2 | 0.5895097 | 16.04138 | 129382.434 | 27.71 |
|
|||
|
| ^3B2g | 3 | 0.6683008 | 18.18539 | 146675.079 | 97.49 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.2614419 | 7.11419 | 57379.855 | 81.02 |
|
|||
|
| ^1B3g | 2 | 0.6665467 | 18.13766 | 146290.100 | 14.65 |
|
|||
|
| ^1B3g | 3 | 0.6831915 | 18.59059 | 149943.203 | 92.59 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.2426199 | 6.60202 | 53248.911 | 96.27 |
|
|||
|
| ^3B3g | 2 | 0.5895097 | 16.04138 | 129382.434 | 27.71 |
|
|||
|
| ^3B3g | 3 | 0.6683008 | 18.18539 | 146675.079 | 97.49 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.3909851 | 10.63925 | 85811.319 | 0.10 |
|
|||
|
| ^1Au | 2 | 0.7206820 | 19.61075 | 158171.415 | 1.78 |
|
|||
|
| ^1Au | 3 | 0.7886670 | 21.46072 | 173092.399 | 92.16 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.3938045 | 10.71596 | 86430.088 | 0.40 |
|
|||
|
| ^3Au | 2 | 0.6380538 | 17.36233 | 140036.629 | 1.55 |
|
|||
|
| ^3Au | 3 | 0.7730946 | 21.03698 | 169674.660 | 97.71 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -199.0159797545
|
|||
|
2 ^1Ag -199.0048974666
|
|||
|
3 ^1Ag -198.6081232362
|
|||
|
1 ^3Ag -198.5386533748
|
|||
|
2 ^3Ag -198.5104150599
|
|||
|
3 ^3Ag -198.4977310085
|
|||
|
1 ^1B3u -199.2030195048
|
|||
|
2 ^1B3u -198.6070970436
|
|||
|
3 ^1B3u -198.5987877284
|
|||
|
1 ^3B3u -199.2450070838
|
|||
|
2 ^3B3u -198.6547288128
|
|||
|
3 ^3B3u -198.6289914091
|
|||
|
1 ^1B2u -199.2030195048
|
|||
|
2 ^1B2u -198.6070970420
|
|||
|
3 ^1B2u -198.5987877278
|
|||
|
1 ^3B2u -199.2450070838
|
|||
|
2 ^3B2u -198.6547288128
|
|||
|
3 ^3B2u -198.6289914091
|
|||
|
1 ^1B1g -199.0159801909
|
|||
|
2 ^1B1g -198.5935566222
|
|||
|
3 ^1B1g -198.4722580654
|
|||
|
1 ^3B1g -199.0325824463
|
|||
|
2 ^3B1g -198.6635515092
|
|||
|
3 ^3B1g -198.4977329879
|
|||
|
1 ^1B1u -198.8356489014
|
|||
|
2 ^1B1u -198.6432046119
|
|||
|
3 ^1B1u -198.5862816736
|
|||
|
1 ^3B1u -199.1155407331
|
|||
|
2 ^3B1u -198.9700812974
|
|||
|
3 ^3B1u -198.9676722744
|
|||
|
1 ^1B2g -199.1024443767
|
|||
|
2 ^1B2g -198.6973394894
|
|||
|
3 ^1B2g -198.6806947274
|
|||
|
1 ^3B2g -199.1212663428
|
|||
|
2 ^3B2g -198.7743764847
|
|||
|
3 ^3B2g -198.6955853948
|
|||
|
1 ^1B3g -199.1024443767
|
|||
|
2 ^1B3g -198.6973394894
|
|||
|
3 ^1B3g -198.6806947274
|
|||
|
1 ^3B3g -199.1212663428
|
|||
|
2 ^3B3g -198.7743764847
|
|||
|
3 ^3B3g -198.6955853948
|
|||
|
1 ^1Au -198.9729010910
|
|||
|
2 ^1Au -198.6432042337
|
|||
|
3 ^1Au -198.5752192259
|
|||
|
1 ^3Au -198.9700817715
|
|||
|
2 ^3Au -198.7258323982
|
|||
|
3 ^3Au -198.5907915923
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 139460.675 35519.998
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 23 05:58:09 2020
|
|||
|
Host name : nazare085.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 38 hours 44 minutes 24 seconds
|
|||
|
Total wall time used in DALTON: 9 hours 52 minutes 1 second
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 23 05:58:09 2020
|
|||
|
Host name : nazare085.cluster
|