15847 lines
633 KiB
Plaintext
15847 lines
633 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 11:21:06 2019
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Host name : nazare090.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ-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-pVTZ
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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 1.200
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: 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-pVTZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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9 : 0.00000000 0.00000000 0.60000000 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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|
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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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|
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|
|
|||
|
Atoms and basis sets
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of atom types : 1
|
|||
|
Total number of atoms: 2
|
|||
|
|
|||
|
Basis set used is "cc-pVTZ" from the basis set library.
|
|||
|
|
|||
|
label atoms charge prim cont basis
|
|||
|
----------------------------------------------------------------------
|
|||
|
F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
|||
|
----------------------------------------------------------------------
|
|||
|
total: 2 18.0000 94 70
|
|||
|
----------------------------------------------------------------------
|
|||
|
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 0.6000000000
|
|||
|
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6000000000
|
|||
|
|
|||
|
|
|||
|
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: 0.635013 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
|
|||
|
between atoms 2 and 1, "F _2" and "F _1".
|
|||
|
|
|||
|
Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
|
|||
|
|
|||
|
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
|||
|
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
|||
|
@ WARNING: but "Angstrom" was not specified in .mol file
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: F _2 F _1 0.635013
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 3.830468 0.000000 1.000000 0.000000
|
|||
|
IC 3.830468 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 131936.62 MHz ( 4.400932 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 67.500000000000 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
|
|||
|
|
|||
|
|
|||
|
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 pz 13 - 14
|
|||
|
6 F pz 19 - 20
|
|||
|
7 F pz 25 - 26
|
|||
|
8 F dxx 27 + 28
|
|||
|
9 F dyy 33 + 34
|
|||
|
10 F dzz 37 + 38
|
|||
|
11 F dxx 39 + 40
|
|||
|
12 F dyy 45 + 46
|
|||
|
13 F dzz 49 + 50
|
|||
|
14 F fxxz 55 - 56
|
|||
|
15 F fyyz 65 - 66
|
|||
|
16 F fzzz 69 - 70
|
|||
|
|
|||
|
|
|||
|
Symmetry B3u( 2)
|
|||
|
|
|||
|
17 F px 9 + 10
|
|||
|
18 F px 15 + 16
|
|||
|
19 F px 21 + 22
|
|||
|
20 F dxz 31 - 32
|
|||
|
21 F dxz 43 - 44
|
|||
|
22 F fxxx 51 + 52
|
|||
|
23 F fxyy 57 + 58
|
|||
|
24 F fxzz 61 + 62
|
|||
|
|
|||
|
|
|||
|
Symmetry B2u( 3)
|
|||
|
|
|||
|
25 F py 11 + 12
|
|||
|
26 F py 17 + 18
|
|||
|
27 F py 23 + 24
|
|||
|
28 F dyz 35 - 36
|
|||
|
29 F dyz 47 - 48
|
|||
|
30 F fxxy 53 + 54
|
|||
|
31 F fyyy 63 + 64
|
|||
|
32 F fyzz 67 + 68
|
|||
|
|
|||
|
|
|||
|
Symmetry B1g( 4)
|
|||
|
|
|||
|
33 F dxy 29 + 30
|
|||
|
34 F dxy 41 + 42
|
|||
|
35 F fxyz 59 - 60
|
|||
|
|
|||
|
|
|||
|
Symmetry B1u( 5)
|
|||
|
|
|||
|
36 F s 1 - 2
|
|||
|
37 F s 3 - 4
|
|||
|
38 F s 5 - 6
|
|||
|
39 F s 7 - 8
|
|||
|
40 F pz 13 + 14
|
|||
|
41 F pz 19 + 20
|
|||
|
42 F pz 25 + 26
|
|||
|
43 F dxx 27 - 28
|
|||
|
44 F dyy 33 - 34
|
|||
|
45 F dzz 37 - 38
|
|||
|
46 F dxx 39 - 40
|
|||
|
47 F dyy 45 - 46
|
|||
|
48 F dzz 49 - 50
|
|||
|
49 F fxxz 55 + 56
|
|||
|
50 F fyyz 65 + 66
|
|||
|
51 F fzzz 69 + 70
|
|||
|
|
|||
|
|
|||
|
Symmetry B2g( 6)
|
|||
|
|
|||
|
52 F px 9 - 10
|
|||
|
53 F px 15 - 16
|
|||
|
54 F px 21 - 22
|
|||
|
55 F dxz 31 + 32
|
|||
|
56 F dxz 43 + 44
|
|||
|
57 F fxxx 51 - 52
|
|||
|
58 F fxyy 57 - 58
|
|||
|
59 F fxzz 61 - 62
|
|||
|
|
|||
|
|
|||
|
Symmetry B3g( 7)
|
|||
|
|
|||
|
60 F py 11 - 12
|
|||
|
61 F py 17 - 18
|
|||
|
62 F py 23 - 24
|
|||
|
63 F dyz 35 + 36
|
|||
|
64 F dyz 47 + 48
|
|||
|
65 F fxxy 53 - 54
|
|||
|
66 F fyyy 63 - 64
|
|||
|
67 F fyzz 67 - 68
|
|||
|
|
|||
|
|
|||
|
Symmetry Au ( 8)
|
|||
|
|
|||
|
68 F dxy 29 - 30
|
|||
|
69 F dxy 41 - 42
|
|||
|
70 F fxyz 59 + 60
|
|||
|
|
|||
|
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: 405067 ( 13.1% )
|
|||
|
HERMIT - Megabytes written: 4.644
|
|||
|
|
|||
|
Time used in TWOINT is 0.39 seconds
|
|||
|
Total CPU time used in HERMIT: 0.41 seconds
|
|||
|
Total wall time used in HERMIT: 0.12 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
|
|||
|
-26.603910 -2.313174 -0.553346
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 2
|
|||
|
-1.010357
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 3
|
|||
|
-1.010357
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 5
|
|||
|
-26.486882 -1.226376 -0.186712
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 6
|
|||
|
-0.449643
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 7
|
|||
|
-0.449643
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 11:21:07 2019
|
|||
|
Host name : nazare090.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 70 | 16 8 8 3 16 8 8 3
|
|||
|
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
|
|||
|
|
|||
|
** 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 )
|
|||
|
@ 1 -193.774493049 7.88D+00 -1.94D+02 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.930131
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -195.327029154 2.17D+00 -1.55D+00 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.917357
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -195.475041133 8.14D-01 -1.48D-01 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.940671
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -195.493889555 1.01D-01 -1.88D-02 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.933777
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -195.494714878 2.16D-02 -8.25D-04 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.934316
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -195.494741770 2.48D-03 -2.69D-05 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.934178
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -195.494742131 4.72D-04 -3.61D-07 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.934192
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -195.494742137 1.93D-05 -6.29D-09 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.934188
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -195.494742137 1.48D-06 -1.31D-11 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.934188
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 10 -195.494742137 3.20D-07 -1.14D-13 3 1 1 0 2 1 1 0
|
|||
|
|
|||
|
@ *** DIIS converged in 10 iterations !
|
|||
|
@ Converged SCF energy, gradient: -195.494742137390 3.20D-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 -26.53893689 -3.05650479 -1.19556725 0.69433096 0.75988665
|
|||
|
1.73932368 2.46961320 3.32002450 5.44318618 6.70837663
|
|||
|
7.28957423 8.62420563 9.81026673 14.12202643 16.16019620
|
|||
|
22.42943325
|
|||
|
|
|||
|
2 B3u -1.55669778 0.64169820 2.52832525 3.47618752 6.50816170
|
|||
|
7.50085889 8.51093198 10.21718044
|
|||
|
|
|||
|
3 B2u -1.55669778 0.64169820 2.52832525 3.47618752 6.50816170
|
|||
|
7.50085889 8.51093198 10.21718044
|
|||
|
|
|||
|
4 B1g 1.73932368 6.70837663 8.62420563
|
|||
|
|
|||
|
5 B1u -26.49326726 -1.22356232 0.56974586 1.48913310 2.31572173
|
|||
|
2.75464840 3.77472379 4.92438104 8.57615966 8.57697385
|
|||
|
9.63639396 10.47701791 10.71659177 19.01852184 22.45875641
|
|||
|
87.54051487
|
|||
|
|
|||
|
6 B2g -0.20684836 1.02950359 3.29959835 5.10481728 8.03026423
|
|||
|
8.03179285 10.00178066 14.40451658
|
|||
|
|
|||
|
7 B3g -0.20684836 1.02950359 3.29959835 5.10481728 8.03026423
|
|||
|
8.03179285 10.00178066 14.40451658
|
|||
|
|
|||
|
8 Au 2.75464840 8.57615966 10.47701791
|
|||
|
|
|||
|
E(LUMO) : 0.56974586 au (symmetry 5)
|
|||
|
- E(HOMO) : -0.20684836 au (symmetry 7)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.77659421 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.173 0.035
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -195.494742137390
|
|||
|
@ Nuclear repulsion: 67.500000000000
|
|||
|
@ Electronic energy: -262.994742137390
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000319541
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 11:21:07 2019
|
|||
|
Host name : nazare090.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 9Oct19 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (Ag )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :s 0.7014 -0.0633 0.0289 -0.0642 -0.0145 -0.0000 0.1218
|
|||
|
2 F :s -0.0076 0.5857 0.3349 0.0685 -0.1251 -0.0000 0.7604
|
|||
|
3 F :s 0.0089 -0.0175 -0.0130 0.4474 -0.2333 0.0000 -0.8191
|
|||
|
4 F :s -0.0006 -0.1569 0.1428 -1.8036 0.2148 0.0000 0.7653
|
|||
|
5 F :pz -0.0162 -0.5840 0.7572 0.1982 0.1646 -0.0000 -0.3804
|
|||
|
6 F :pz 0.0102 0.2008 -0.1413 0.2518 0.3054 0.0000 0.9251
|
|||
|
7 F :pz 0.0064 0.1830 -0.1647 -0.2274 -1.6494 -0.0000 -1.1317
|
|||
|
8 F :dxx 0.0002 -0.0069 0.0069 0.0491 -0.0065 -0.0061 -0.0831
|
|||
|
9 F :dyy 0.0002 -0.0069 0.0069 0.0491 -0.0065 0.0061 -0.0831
|
|||
|
10 F :dzz 0.0014 0.0227 -0.0186 0.0476 -0.0326 0.0000 -0.0464
|
|||
|
11 F :dxx 0.0020 -0.0157 0.0054 0.3223 -0.1301 -0.2811 -0.6296
|
|||
|
12 F :dyy 0.0020 -0.0157 0.0054 0.3223 -0.1301 0.2811 -0.6296
|
|||
|
13 F :dzz -0.0004 -0.0069 -0.0098 0.4002 -0.0295 0.0000 0.1654
|
|||
|
14 F :fxxz 0.0000 -0.0032 0.0001 -0.0172 -0.0226 0.0042 -0.0284
|
|||
|
15 F :fyyz 0.0000 -0.0032 0.0001 -0.0172 -0.0226 -0.0042 -0.0284
|
|||
|
16 F :fzzz 0.0002 -0.0092 0.0048 -0.0249 -0.0428 0.0000 -0.1207
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13
|
|||
|
1 F :s -0.5853 0.4024 0.0000 0.4638 -0.0000 1.0066
|
|||
|
2 F :s -2.6030 1.6313 -0.0000 1.6118 -0.0000 3.0351
|
|||
|
3 F :s 0.4797 0.4909 -0.0000 -1.3534 -0.0000 -1.9108
|
|||
|
4 F :s -0.4038 -1.0489 0.0000 -0.2574 0.0000 -0.1523
|
|||
|
5 F :pz -1.0132 -1.5965 0.0000 0.4853 -0.0000 0.4008
|
|||
|
6 F :pz 1.7045 3.5328 -0.0000 1.2527 -0.0000 -4.1733
|
|||
|
7 F :pz -0.1353 0.7822 0.0000 -0.8812 -0.0000 -0.0539
|
|||
|
8 F :dxx 0.0924 -0.0003 0.1523 0.0276 -0.3743 -0.1603
|
|||
|
9 F :dyy 0.0924 -0.0003 -0.1523 0.0276 0.3743 -0.1603
|
|||
|
10 F :dzz 0.1084 0.0784 -0.0000 -0.3618 -0.0000 -0.5096
|
|||
|
11 F :dxx 0.5106 0.3415 -0.1306 -0.3920 0.1362 -0.6879
|
|||
|
12 F :dyy 0.5106 0.3415 0.1306 -0.3920 -0.1362 -0.6879
|
|||
|
13 F :dzz 0.8713 -0.9219 0.0000 0.2875 0.0000 0.2077
|
|||
|
14 F :fxxz -0.1118 -0.1302 -0.2588 -0.1494 -0.1648 0.6173
|
|||
|
15 F :fyyz -0.1118 -0.1302 0.2588 -0.1494 0.1648 0.6173
|
|||
|
16 F :fzzz -0.1868 -0.2809 0.0000 -0.4424 0.0000 0.4666
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B3u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :px 0.7675 -0.1492 -0.1446 -2.1725 0.0000 -0.7487 0.2282
|
|||
|
2 F :px -0.0856 -0.6576 0.8665 3.5618 0.0000 0.9552 2.8836
|
|||
|
3 F :px -0.1816 0.7725 -0.1834 0.2059 -0.0000 0.1534 -0.4382
|
|||
|
4 F :dxz -0.0369 0.0287 0.0141 0.0399 0.0000 -0.6686 -0.0690
|
|||
|
5 F :dxz -0.0298 0.0188 0.7505 -0.1243 -0.0000 0.4372 -0.0175
|
|||
|
6 F :fxxx -0.0002 0.0514 -0.0391 -0.2630 -0.1290 -0.0775 -0.5261
|
|||
|
7 F :fxyy -0.0002 0.0514 -0.0391 -0.2630 0.3871 -0.0775 -0.5261
|
|||
|
8 F :fxzz 0.0104 0.0469 -0.0552 -0.3126 -0.0000 0.0341 -0.4863
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :px 1.2116
|
|||
|
2 F :px -1.2115
|
|||
|
3 F :px -0.3624
|
|||
|
4 F :dxz -0.4581
|
|||
|
5 F :dxz 0.5272
|
|||
|
6 F :fxxx 0.2629
|
|||
|
7 F :fxyy 0.2629
|
|||
|
8 F :fxzz -0.4923
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :py 0.7675 -0.1492 -0.1446 -2.1725 0.0000 -0.7487 0.2282
|
|||
|
2 F :py -0.0856 -0.6576 0.8665 3.5618 -0.0000 0.9552 2.8836
|
|||
|
3 F :py -0.1816 0.7725 -0.1834 0.2059 -0.0000 0.1534 -0.4382
|
|||
|
4 F :dyz -0.0369 0.0287 0.0141 0.0399 -0.0000 -0.6686 -0.0690
|
|||
|
5 F :dyz -0.0298 0.0188 0.7505 -0.1243 0.0000 0.4372 -0.0175
|
|||
|
6 F :fxxy -0.0002 0.0514 -0.0391 -0.2630 0.3871 -0.0775 -0.5261
|
|||
|
7 F :fyyy -0.0002 0.0514 -0.0391 -0.2630 -0.1290 -0.0775 -0.5261
|
|||
|
8 F :fyzz 0.0104 0.0469 -0.0552 -0.3126 0.0000 0.0341 -0.4863
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :py 1.2116
|
|||
|
2 F :py -1.2115
|
|||
|
3 F :py -0.3624
|
|||
|
4 F :dyz -0.4581
|
|||
|
5 F :dyz 0.5272
|
|||
|
6 F :fxxy 0.2629
|
|||
|
7 F :fyyy 0.2629
|
|||
|
8 F :fyzz -0.4923
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (B1g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 F :dxy 0.0121 -0.3045 0.7486
|
|||
|
2 F :dxy 0.5623 0.2613 -0.2724
|
|||
|
3 F :fxyz -0.0084 0.5177 0.3296
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 5 (B1u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :s 0.7042 0.0012 -0.0481 0.0624 -0.0717 -0.0000 -0.1727
|
|||
|
2 F :s -0.0083 0.6172 -0.4027 -0.0238 0.1241 -0.0000 -1.0712
|
|||
|
3 F :s 0.0072 -0.0101 0.1733 -0.7972 0.1243 0.0000 1.7769
|
|||
|
4 F :s -0.0020 0.2577 -11.2542 21.9966 -7.2785 -0.0000 -16.8400
|
|||
|
5 F :pz -0.0179 0.3857 -0.0721 -0.1789 -0.1811 -0.0000 -0.9733
|
|||
|
6 F :pz 0.0136 -0.0300 0.2135 -1.5230 -0.2508 0.0000 0.9761
|
|||
|
7 F :pz 0.0064 -0.1059 4.0226 -5.5155 2.2098 0.0000 3.9888
|
|||
|
8 F :dxx 0.0001 0.0032 0.0134 -0.0763 0.0291 0.0028 0.1681
|
|||
|
9 F :dyy 0.0001 0.0032 0.0134 -0.0763 0.0291 -0.0028 0.1681
|
|||
|
10 F :dzz 0.0025 -0.0059 0.0230 -0.0419 0.0051 0.0000 0.0977
|
|||
|
11 F :dxx 0.0009 0.0060 0.2119 -0.7447 0.4025 -0.5449 1.5319
|
|||
|
12 F :dyy 0.0009 0.0060 0.2119 -0.7447 0.4025 0.5449 1.5319
|
|||
|
13 F :dzz 0.0011 -0.0156 0.0631 -0.5083 -0.2918 0.0000 1.4361
|
|||
|
14 F :fxxz -0.0003 0.0001 0.0102 0.0510 0.0507 0.0308 -0.0864
|
|||
|
15 F :fyyz -0.0003 0.0001 0.0102 0.0510 0.0507 -0.0308 -0.0864
|
|||
|
16 F :fzzz -0.0010 0.0023 0.0148 0.0288 0.0609 -0.0000 -0.0659
|
|||
|
|
|||
|
Orbital 8 9 10 11 12
|
|||
|
1 F :s -0.3259 -0.0000 -0.1794 0.0540 -0.0000
|
|||
|
2 F :s -1.8169 -0.0000 -0.1200 0.2855 -0.0000
|
|||
|
3 F :s 0.5984 -0.0000 3.3049 -0.6669 0.0000
|
|||
|
4 F :s -7.3658 0.0000 -8.0854 -2.9490 -0.0000
|
|||
|
5 F :pz 1.9964 -0.0000 0.7118 0.7683 0.0000
|
|||
|
6 F :pz -1.9207 0.0000 -2.3915 0.2768 -0.0000
|
|||
|
7 F :pz 1.3630 -0.0000 1.2099 0.4592 -0.0000
|
|||
|
8 F :dxx 0.0033 -0.3039 0.3340 -0.0860 -0.3203
|
|||
|
9 F :dyy 0.0033 0.3039 0.3340 -0.0860 0.3203
|
|||
|
10 F :dzz 0.2510 0.0000 0.2376 0.0240 0.0000
|
|||
|
11 F :dxx 0.8537 0.4358 1.2269 0.2869 -0.1576
|
|||
|
12 F :dyy 0.8537 -0.4358 1.2269 0.2869 0.1576
|
|||
|
13 F :dzz 0.2626 -0.0000 1.9719 -0.2236 0.0000
|
|||
|
14 F :fxxz 0.2029 -0.3475 -0.1830 -0.4987 0.5430
|
|||
|
15 F :fyyz 0.2029 0.3475 -0.1830 -0.4987 -0.5430
|
|||
|
16 F :fzzz 0.1171 -0.0000 -0.2694 0.1835 0.0000
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 6 (B2g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :px 0.7563 -0.3527 -0.9289 2.8239 0.0000 0.4315 -1.0345
|
|||
|
2 F :px 0.0755 -0.5358 -1.5186 -7.6676 -0.0000 0.8297 8.2521
|
|||
|
3 F :px 0.4566 2.1892 -1.0078 -0.5709 -0.0000 0.6994 -0.1616
|
|||
|
4 F :dxz 0.0115 -0.0110 0.0743 0.0938 0.0000 0.0819 -0.1173
|
|||
|
5 F :dxz -0.0091 -0.2997 2.5094 2.3798 0.0000 -2.0060 -2.1631
|
|||
|
6 F :fxxx 0.0019 0.0427 -0.0266 0.3359 -0.1668 0.1044 -0.7966
|
|||
|
7 F :fxyy 0.0019 0.0427 -0.0266 0.3359 0.5005 0.1044 -0.7966
|
|||
|
8 F :fxzz 0.0013 0.0816 -0.2291 0.1471 -0.0000 0.8758 -0.2229
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :px 1.2986
|
|||
|
2 F :px 0.0689
|
|||
|
3 F :px 0.0543
|
|||
|
4 F :dxz -1.4829
|
|||
|
5 F :dxz -1.3923
|
|||
|
6 F :fxxx 0.1042
|
|||
|
7 F :fxyy 0.1042
|
|||
|
8 F :fxzz 1.0315
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 7 (B3g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :py 0.7563 -0.3527 -0.9289 2.8239 0.0000 0.4315 -1.0345
|
|||
|
2 F :py 0.0755 -0.5358 -1.5186 -7.6676 -0.0000 0.8297 8.2521
|
|||
|
3 F :py 0.4566 2.1892 -1.0078 -0.5709 -0.0000 0.6994 -0.1616
|
|||
|
4 F :dyz 0.0115 -0.0110 0.0743 0.0938 0.0000 0.0819 -0.1173
|
|||
|
5 F :dyz -0.0091 -0.2997 2.5094 2.3798 0.0000 -2.0060 -2.1631
|
|||
|
6 F :fxxy 0.0019 0.0427 -0.0266 0.3359 0.5005 0.1044 -0.7966
|
|||
|
7 F :fyyy 0.0019 0.0427 -0.0266 0.3359 -0.1668 0.1044 -0.7966
|
|||
|
8 F :fyzz 0.0013 0.0816 -0.2291 0.1471 -0.0000 0.8758 -0.2229
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :py 1.2986
|
|||
|
2 F :py 0.0689
|
|||
|
3 F :py 0.0543
|
|||
|
4 F :dyz -1.4829
|
|||
|
5 F :dyz -1.3923
|
|||
|
6 F :fxxy 0.1042
|
|||
|
7 F :fyyy 0.1042
|
|||
|
8 F :fyzz 1.0315
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 8 (Au )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 F :dxy -0.0056 -0.6077 0.6405
|
|||
|
2 F :dxy 1.0898 0.8715 0.3152
|
|||
|
3 F :fxyz -0.0617 -0.6950 -1.0859
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.22 seconds
|
|||
|
Total wall time used in SIRIUS : 0.04 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 11:21:07 2019
|
|||
|
Host name : nazare090.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
NOTE: 1 warnings have been issued.
|
|||
|
Check output, result, and error files for "WARNING".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
I am freezing!
|
|||
|
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.5389
|
|||
|
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.4933
|
|||
|
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 : 68
|
|||
|
Number of t2 amplitudes : 12107
|
|||
|
Total number of amplitudes in ccsd : 12175
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -195.9690012790337903
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -195.9689638475214224
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -195.9704443558329672
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -195.9705952910934741
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -195.9705747247968191
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -195.9705736926790678
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -195.9705740317231744
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -195.9705740615833633
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -195.9705740555406237
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -195.970574055541
|
|||
|
Final 2-norm of the CC vector function: 4.95615408D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -195.4947421374
|
|||
|
|
|||
|
Total MP2 energy: -195.9690012790
|
|||
|
|
|||
|
Total CC2 energy: -195.9705740555
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 12175
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 55
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 62
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8131462993 22.1268363691
|
|||
|
2 0.9587281486 26.0883200032
|
|||
|
3 1.3382436644 36.4154625188
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -195.157427756242100
|
|||
|
@@ 1 2 -195.011845906986451
|
|||
|
@@ 1 3 -194.632330391130807
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.1268 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4570 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.5430 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9880
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | -0.700823 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.700825 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.042075 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.042075 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9929
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198451
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024844
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.0883 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6366 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.3634 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4275
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | 0.677694 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.677694 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.045951 |
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.075096 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.045951 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9635
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197623
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030746
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.4155 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9982 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0018 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3581
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 15 | | -0.258401 |
|
|||
|
| 5 5 | 1 1 | 41 | | 0.923303 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 6 5 | 1 1 1 1 | 55 41 | 1526 | -0.080087 |
|
|||
|
| 7 5 7 5 | 1 1 1 1 | 62 41 | 1932 | -0.080088 |
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.065505 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.065506 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9699
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194934
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044729
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 24282
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 55
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 62
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7470241930 20.3275623294
|
|||
|
2 0.7813548095 21.2617459248
|
|||
|
3 1.2616280083 34.3306444633
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -195.223549862557036
|
|||
|
@@ 1 2 -195.189219246071787
|
|||
|
@@ 1 3 -194.708946047263083
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.3276 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5365 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2384 % / 0.2251 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.6539
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | 0.697922 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.697922 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.028874 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9874
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199536
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013617
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.2617 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4439 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1595 % / 0.3966 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.3729
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | 0.703407 |
|
|||
|
| 7 7 | 1 1 | 62 | | -0.703407 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.033619 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9953
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199443
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014914
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.3306 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9335 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3120 % / 0.7545 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6313
|
|||
|
|
|||
|
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 | 14 | | 0.536579 |
|
|||
|
| 1 1 | 2 2 | 15 | | 0.205516 |
|
|||
|
| 5 5 | 1 1 | 41 | | -0.795100 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 6 5 | 1 1 1 1 | 55 41 | (+) 1526 | 0.021498 |
|
|||
|
| 6 5 6 5 | 1 1 1 1 | 55 41 | (-) 1526 | 0.032425 |
|
|||
|
| 7 5 7 5 | 1 1 1 1 | 62 41 | (+) 1932 | 0.021498 |
|
|||
|
| 7 5 7 5 | 1 1 1 1 | 62 41 | (-) 1932 | 0.032425 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9825
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198931
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020655
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11448
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 38
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 39
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4010228999 10.9123882064
|
|||
|
2 1.2696790253 34.5497237818
|
|||
|
3 1.3378102030 36.4036674339
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -195.569551155631132
|
|||
|
@@ 2 2 -194.700895030201139
|
|||
|
@@ 2 3 -194.632763852539881
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9124 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9277 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0723 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6168
|
|||
|
|
|||
|
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 | 38 | | 0.982691 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.043628 |
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.091422 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.077882 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9910
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196904
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035056
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.5497 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8746 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1254 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5674
|
|||
|
|
|||
|
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 | 39 | | 0.978366 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 10 9 1 1 | 47 49 | 2639 | -0.081467 |
|
|||
|
| 8 5 7 5 | 3 9 1 1 | 54 49 | 2646 | -0.061878 |
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.049068 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9849
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196850
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035357
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.4037 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4288 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5712 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1963
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 8 | | -0.973914 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 4 10 1 1 | 4 10 | 490 | -0.057563 |
|
|||
|
| 5 1 6 1 | 8 10 1 1 | 45 10 | 531 | 0.070768 |
|
|||
|
| 8 1 7 1 | 1 10 1 1 | 52 10 | 538 | 0.066776 |
|
|||
|
| 5 7 2 3 | 8 6 1 1 | 22 41 | 7852 | -0.038241 |
|
|||
|
| 2 7 5 3 | 5 6 1 1 | 36 41 | 7866 | -0.038913 |
|
|||
|
| 1 7 6 3 | 5 6 1 1 | 43 41 | 7873 | -0.039176 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196396
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037795
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 22842
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 38
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 39
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3829347678 10.4201850941
|
|||
|
2 1.2281899776 33.4207493625
|
|||
|
3 1.3246876261 36.0465839507
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -195.587639287734703
|
|||
|
@@ 2 2 -194.742384077970570
|
|||
|
@@ 2 3 -194.645886429488939
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.4202 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9960 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3205 % / 0.6835 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9300
|
|||
|
|
|||
|
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 | 38 | | 0.991089 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.041365 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.034293 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.038616 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9933
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198994
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020040
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.4207 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1076 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2842 % / 0.6082 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5387
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 8 | | 0.256305 |
|
|||
|
| 5 6 | 2 1 | 39 | | 0.947047 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | 0.028858 |
|
|||
|
| 8 5 7 5 | 3 9 1 1 | 54 49 | (+) 2646 | -0.022179 |
|
|||
|
| 8 5 7 5 | 3 9 1 1 | 54 49 | (-) 2646 | 0.029114 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9822
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199106
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018893
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.0466 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8459 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3215 % / 0.8326 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2545
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 8 | | 0.949270 |
|
|||
|
| 5 6 | 2 1 | 39 | | -0.268507 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 6 1 | 8 10 1 1 | 45 10 | (+) 531 | -0.023034 |
|
|||
|
| 5 1 6 1 | 8 10 1 1 | 45 10 | (-) 531 | 0.035849 |
|
|||
|
| 8 1 7 1 | 1 10 1 1 | 52 10 | (+) 538 | -0.026304 |
|
|||
|
| 8 1 7 1 | 1 10 1 1 | 52 10 | (-) 538 | 0.032213 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198843
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021486
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11448
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 41
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 42
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4010231434 10.9123948314
|
|||
|
2 1.2696792081 34.5497287544
|
|||
|
3 1.3378103160 36.4036705086
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -195.569550912167585
|
|||
|
@@ 3 2 -194.700894847463900
|
|||
|
@@ 3 3 -194.632763739546618
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9124 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9277 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0723 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6168
|
|||
|
|
|||
|
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 | 41 | | 0.982691 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.043629 |
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.077881 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.091423 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9910
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196904
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035056
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.5497 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8746 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1254 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5674
|
|||
|
|
|||
|
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 | 42 | | 0.978366 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 5 5 | 5 13 1 1 | 35 53 | 2843 | -0.061878 |
|
|||
|
| 5 5 7 5 | 2 13 1 1 | 42 53 | 2850 | -0.081468 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.049066 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9849
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196850
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035358
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.4037 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4290 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5710 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1964
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 8 | | 0.973914 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 4 10 1 1 | 4 10 | 490 | 0.057560 |
|
|||
|
| 5 1 7 1 | 5 10 1 1 | 45 10 | 531 | -0.066773 |
|
|||
|
| 5 1 7 1 | 12 10 1 1 | 52 10 | 538 | -0.070766 |
|
|||
|
| 5 7 3 3 | 5 6 1 1 | 22 41 | 7852 | 0.038237 |
|
|||
|
| 3 7 5 3 | 5 6 1 1 | 36 41 | 7866 | 0.039176 |
|
|||
|
| 1 7 7 3 | 2 6 1 1 | 43 41 | 7873 | 0.038914 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196396
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037794
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 22842
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 41
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 42
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3829346988 10.4201832170
|
|||
|
2 1.2281900340 33.4207508984
|
|||
|
3 1.3246883317 36.0466031522
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -195.587639356717915
|
|||
|
@@ 3 2 -194.742384021528409
|
|||
|
@@ 3 3 -194.645885723844174
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.4202 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9960 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3205 % / 0.6835 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9300
|
|||
|
|
|||
|
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 | 41 | | 0.991089 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.038617 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.041366 |
|
|||
|
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.034292 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9933
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198993
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020040
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.4208 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1076 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2842 % / 0.6082 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5386
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 8 | | 0.256304 |
|
|||
|
| 5 7 | 2 1 | 42 | | 0.947047 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | 0.029114 |
|
|||
|
| 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | 0.028858 |
|
|||
|
| 6 5 7 6 | 1 8 1 1 | 31 45 | (+) 5331 | 0.022179 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9822
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199106
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018893
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.0466 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8459 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3215 % / 0.8326 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2546
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 8 | | -0.949273 |
|
|||
|
| 5 7 | 2 1 | 42 | | 0.268503 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 7 1 | 5 10 1 1 | 45 10 | (+) 531 | 0.026302 |
|
|||
|
| 5 1 7 1 | 5 10 1 1 | 45 10 | (-) 531 | -0.032212 |
|
|||
|
| 5 1 7 1 | 12 10 1 1 | 52 10 | (+) 538 | 0.023033 |
|
|||
|
| 5 1 7 1 | 12 10 1 1 | 52 10 | (-) 538 | -0.035848 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198843
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021486
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 10938
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 31
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 24
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8064213358 21.9438408034
|
|||
|
2 0.8131458131 22.1268231386
|
|||
|
3 1.5532595875 42.2663434123
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -195.164152719745829
|
|||
|
@@ 4 2 -195.157428242454245
|
|||
|
@@ 4 3 -194.417314468074579
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9438 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1896 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.8104 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3645
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | 0.699558 |
|
|||
|
| 7 6 | 1 1 | 24 | | -0.699558 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.037870 |
|
|||
|
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.037870 |
|
|||
|
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.037870 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.037870 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9922
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198181
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026910
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.1268 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9744 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0256 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9548
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | 0.699104 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.699104 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.044736 |
|
|||
|
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.039216 |
|
|||
|
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.039216 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.044736 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9923
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197964
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028465
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 42.2663 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0157 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9843 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0125
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | 0.008093 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.008093 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.999916 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002505
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199984
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 21839
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 31
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 24
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7813538729 21.2617204390
|
|||
|
2 0.8066937713 21.9512541508
|
|||
|
3 1.5532578156 42.2662951966
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -195.189220182657976
|
|||
|
@@ 4 2 -195.163880284233784
|
|||
|
@@ 4 3 -194.417316239970091
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.2617 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4439 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1595 % / 0.3966 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.3723
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | 0.703407 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.703407 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.018174 |
|
|||
|
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.015444 |
|
|||
|
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.015444 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.018174 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9953
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199443
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014915
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9513 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3650 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1659 % / 0.4691 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.5097
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | -0.703785 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.703785 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.021827 |
|
|||
|
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.016289 |
|
|||
|
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | -0.016289 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.021827 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9960
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199364
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015937
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 42.2663 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0632 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0001 % / 99.9366 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0252
|
|||
|
|
|||
|
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 | 14 | | -0.005616 |
|
|||
|
| 3 2 | 1 1 | 7 | | 0.005616 |
|
|||
|
| 6 7 | 1 1 | 31 | | -0.015980 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.015980 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.999679 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005030
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199937
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11962
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 56
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 63
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4172541886 11.3540640391
|
|||
|
2 0.4503341193 12.2542147438
|
|||
|
3 1.2980598701 35.3220058529
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -195.553319866944378
|
|||
|
@@ 5 2 -195.520239936214949
|
|||
|
@@ 5 3 -194.672514185436654
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3541 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7522 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2478 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5945
|
|||
|
|
|||
|
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 | 56 | | -0.698565 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.698567 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.036034 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.058204 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.036035 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.058205 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9927
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197739
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029985
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2542 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4858 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5142 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2269
|
|||
|
|
|||
|
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 | 56 | | 0.697276 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.697277 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.046621 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.059698 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.046621 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.059697 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9919
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197470
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031712
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.3220 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7029 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2971 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7193
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 2 1 | 44 | | 0.224655 |
|
|||
|
| 5 1 | 1 2 | 15 | | -0.938856 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.057121 |
|
|||
|
| 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | 0.082372 |
|
|||
|
| 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | 0.082371 |
|
|||
|
| 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.050600 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9754
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195656
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041459
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 23855
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 56
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 63
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3748872818 10.2012018605
|
|||
|
2 0.4017837165 10.9330910785
|
|||
|
3 1.2473485395 33.9420803525
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -195.595686773740908
|
|||
|
@@ 5 2 -195.568790339057728
|
|||
|
@@ 5 3 -194.723225516025366
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2012 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3682 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2139 % / 0.4179 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.5413
|
|||
|
|
|||
|
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 | 56 | | 0.702078 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.702078 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | -0.019055 |
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.017550 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.020842 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.017550 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.020842 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | 0.019055 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9940
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199367
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015897
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9331 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3025 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2018 % / 0.4957 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.9323
|
|||
|
|
|||
|
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 | 56 | | -0.703738 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.703738 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.022619 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.021285 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.022619 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.021285 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9962
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199301
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016703
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.9421 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8462 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3889 % / 0.7649 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2558
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 43 | | 0.419193 |
|
|||
|
| 1 5 | 2 1 | 44 | | 0.207722 |
|
|||
|
| 5 1 | 1 2 | 15 | | -0.869055 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | 0.030566 |
|
|||
|
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.036366 |
|
|||
|
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | 0.030566 |
|
|||
|
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.036366 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9893
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198843
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021483
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11448
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 39
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 40
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4515558957 12.2874609704
|
|||
|
2 0.5453823441 14.8406085055
|
|||
|
3 1.3498326930 36.7308160277
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -195.519018159830836
|
|||
|
@@ 6 2 -195.425191711484160
|
|||
|
@@ 6 3 -194.620741362566093
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2875 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7683 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2317 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6189
|
|||
|
|
|||
|
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 | 39 | | 0.948592 |
|
|||
|
| 1 6 | 2 1 | 40 | | -0.273707 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.065337 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.052690 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197756
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029878
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8406 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2014 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7986 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8934
|
|||
|
|
|||
|
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 | 39 | | 0.271477 |
|
|||
|
| 1 6 | 2 1 | 40 | | 0.946187 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.079472 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.066625 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9898
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197182
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033458
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.7308 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8641 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1359 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8144
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 1 | 32 | | 0.959544 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 6 7 5 | 6 3 1 1 | 68 33 | 2276 | 0.048579 |
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.053306 |
|
|||
|
| 5 3 2 3 | 2 7 1 1 | 16 40 | 5848 | 0.044093 |
|
|||
|
| 6 5 1 5 | 3 1 1 1 | 3 41 | 5889 | -0.064865 |
|
|||
|
| 6 5 1 5 | 3 1 2 1 | 10 41 | 5896 | -0.060798 |
|
|||
|
| 2 5 7 7 | 3 5 1 1 | 33 45 | 11057 | -0.052506 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9688
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195820
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040674
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 22842
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 39
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 40
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4272123288 11.6250388169
|
|||
|
2 0.5365162591 14.5993500622
|
|||
|
3 1.3285731882 36.1523154744
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -195.543361726789357
|
|||
|
@@ 6 2 -195.434057796405824
|
|||
|
@@ 6 3 -194.642000867368665
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6250 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2862 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2265 % / 0.4873 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.7935
|
|||
|
|
|||
|
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 | 39 | | 0.974474 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.029190 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.022544 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.026742 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9755
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199285
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016898
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5994 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1134 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2691 % / 0.6175 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5731
|
|||
|
|
|||
|
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 | 40 | | 0.974793 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.036541 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.029651 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.033847 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199111
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018832
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.1523 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2619 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1760 % / 0.5622 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.5966
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 3 1 | 41 | | 0.524497 |
|
|||
|
| 2 5 | 1 1 | 32 | | -0.657186 |
|
|||
|
| 4 7 | 1 1 | 52 | | -0.524496 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.017255 |
|
|||
|
| 6 5 1 5 | 3 1 1 1 | 3 41 | (-) 5889 | -0.021292 |
|
|||
|
| 6 5 1 5 | 3 1 2 1 | 10 41 | (-) 5896 | -0.019834 |
|
|||
|
| 2 5 7 7 | 3 5 1 1 | 33 45 | (-) 11057 | -0.017599 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9917
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199261
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017183
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11448
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 42
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 43
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4515558582 12.2874599504
|
|||
|
2 0.5453822058 14.8406047437
|
|||
|
3 1.3498325492 36.7308121152
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -195.519018197318076
|
|||
|
@@ 7 2 -195.425191849724825
|
|||
|
@@ 7 3 -194.620741506347144
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2875 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7683 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2317 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6189
|
|||
|
|
|||
|
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 | 42 | | 0.948592 |
|
|||
|
| 1 7 | 2 1 | 43 | | -0.273707 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.052691 |
|
|||
|
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.065338 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197756
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029878
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8406 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2014 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7986 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8934
|
|||
|
|
|||
|
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 | 42 | | 0.271477 |
|
|||
|
| 1 7 | 2 1 | 43 | | 0.946188 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.066626 |
|
|||
|
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.079472 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9898
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197182
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033458
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.7308 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8639 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1361 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8143
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 1 | 32 | | 0.959542 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 7 7 5 | 6 3 1 1 | 68 33 | 2276 | 0.048580 |
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.053301 |
|
|||
|
| 8 3 2 3 | 2 7 1 1 | 16 40 | 7846 | 0.044093 |
|
|||
|
| 7 5 1 5 | 3 1 1 1 | 3 41 | 7887 | -0.060799 |
|
|||
|
| 7 5 1 5 | 3 1 2 1 | 10 41 | 7894 | -0.064866 |
|
|||
|
| 4 6 5 5 | 2 5 1 1 | 22 35 | 10676 | -0.052526 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9688
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195820
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040675
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 22842
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 42
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 43
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
3 1.38839677D+00 1.52773481D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.42724226
|
|||
|
2 0.53651886
|
|||
|
3 1.38839677
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
3 0.01527735
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4272123342 11.6250389652
|
|||
|
2 0.5365153311 14.5993248087
|
|||
|
3 1.3285757553 36.1523853284
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -195.543361721338869
|
|||
|
@@ 7 2 -195.434058724455781
|
|||
|
@@ 7 3 -194.641998300280505
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6250 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2861 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2265 % / 0.4873 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.7933
|
|||
|
|
|||
|
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 | 42 | | 0.974475 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.022546 |
|
|||
|
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.026745 |
|
|||
|
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.029192 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9755
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199285
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016898
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5993 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1134 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2691 % / 0.6175 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5729
|
|||
|
|
|||
|
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 | 43 | | 0.974795 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.029651 |
|
|||
|
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.033847 |
|
|||
|
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.036540 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199111
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018832
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.1524 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2621 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1759 % / 0.5619 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.5986
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 3 1 | 44 | | 0.524565 |
|
|||
|
| 3 5 | 1 1 | 32 | | 0.657076 |
|
|||
|
| 4 6 | 1 1 | 39 | | 0.524565 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | 0.017219 |
|
|||
|
| 7 5 1 5 | 3 1 1 1 | 3 41 | (-) 7887 | 0.019829 |
|
|||
|
| 7 5 1 5 | 3 1 2 1 | 10 41 | (-) 7894 | 0.021287 |
|
|||
|
| 4 6 5 5 | 2 5 1 1 | 22 35 | (-) 10676 | 0.017588 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9917
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199261
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017180
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 10938
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 31
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 24
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4172542044 11.3540644698
|
|||
|
2 0.4223027601 11.4914426586
|
|||
|
3 1.6775966201 45.6497261782
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -195.553319851117863
|
|||
|
@@ 8 2 -195.548271295418914
|
|||
|
@@ 8 3 -194.292977435463854
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3541 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7522 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2478 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5945
|
|||
|
|
|||
|
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 | 31 | | 0.698570 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.698562 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.048816 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.045425 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.045425 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.048816 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9924
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197739
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029986
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4914 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8311 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.1689 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7161
|
|||
|
|
|||
|
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 | 31 | | 0.698795 |
|
|||
|
| 3 6 | 1 1 | 24 | | -0.698774 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.048900 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.042543 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.042542 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.048903 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9925
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197819
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029455
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 45.6497 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0388 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9612 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0197
|
|||
|
|
|||
|
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 | 31 | | -0.005094 |
|
|||
|
| 2 7 | 2 1 | 32 | | 0.011153 |
|
|||
|
| 2 7 | 3 1 | 33 | | -0.006388 |
|
|||
|
| 3 6 | 1 1 | 24 | | -0.005096 |
|
|||
|
| 3 6 | 2 1 | 25 | | 0.011153 |
|
|||
|
| 3 6 | 3 1 | 26 | | -0.006394 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.706941 |
|
|||
|
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | 0.706991 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003937
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199961
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 21839
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 31
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 24
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4017837176 10.9330911101
|
|||
|
2 0.4243157676 11.5462193795
|
|||
|
3 1.6777689130 45.6544145061
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -195.568790337897184
|
|||
|
@@ 8 2 -195.546258287902617
|
|||
|
@@ 8 3 -194.292805142580818
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9331 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3025 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2018 % / 0.4957 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.9323
|
|||
|
|
|||
|
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 | 31 | | 0.703738 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.703738 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.022802 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.021101 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.021101 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.022802 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9962
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199301
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016703
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5462 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2482 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2138 % / 0.5380 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4899
|
|||
|
|
|||
|
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 | 31 | | -0.703845 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.703845 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.023179 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.022947 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.022947 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.023179 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9965
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199247
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017341
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 45.6544 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0014 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 99.9986 % / 0.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0037
|
|||
|
|
|||
|
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 | 31 | | 0.000768 |
|
|||
|
| 2 7 | 3 1 | 33 | | 0.002400 |
|
|||
|
| 3 6 | 1 1 | 24 | | -0.000768 |
|
|||
|
| 3 6 | 3 1 | 26 | | -0.002400 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.999993 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.000744
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199999
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 68
|
|||
|
Number of t2 amplitudes : 12107
|
|||
|
Total number of amplitudes in ccsd : 12175
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -195.9705740555406237
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -195.9666836211784471
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -195.9710019125439828
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -195.9713485947528113
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -195.9713087977992814
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -195.9713127584883239
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -195.9713119108917567
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -195.9713116230111893
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -195.9713115351469241
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -195.9713115294493093
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -195.971311529449
|
|||
|
Final 2-norm of the CC vector function: 2.67549639D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -195.4947421374
|
|||
|
|
|||
|
Total RSTAR energy: -195.9705740555
|
|||
|
|
|||
|
Total CCSD energy: -195.9713115294
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 12175
|
|||
|
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 0.8093269462 22.0229064848
|
|||
|
2 0.9642052647 26.2373599147
|
|||
|
3 1.0666735530 29.0256638779
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -195.161984583237597
|
|||
|
@@ 1 2 -195.007106264759841
|
|||
|
@@ 1 3 -194.904637976427551
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0229 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9287 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0713 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8759
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | -0.698832 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.698832 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.048345 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.048345 |
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.038320 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.038320 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9921
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197918
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028784
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.2374 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0237 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9763 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7096
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | 0.672634 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.672634 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.046411 |
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.065329 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.046411 |
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.044513 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 63 56 | 8028 | -0.039850 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.044513 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9586
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197001
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034504
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.0257 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.4222 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.5778 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1201
|
|||
|
|
|||
|
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 | 27 | | -0.028086 |
|
|||
|
| 3 3 | 1 1 | 34 | | -0.028086 |
|
|||
|
| 6 6 | 1 1 | 55 | | 0.077577 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.077577 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.417190 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.417190 |
|
|||
|
| 2 3 7 6 | 1 1 1 1 | 31 24 | 11893 | 0.689790 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9152
|
|||
|
|
|||
|
Printed all single excitations greater than 0.023851
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198573
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 24282
|
|||
|
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 0.7441513266 20.2493876590
|
|||
|
2 0.7786993995 21.1894885444
|
|||
|
3 1.1130386460 30.2873222371
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -195.227160202830561
|
|||
|
@@ 1 2 -195.192612129929984
|
|||
|
@@ 1 3 -194.858272883438872
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.2494 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5073 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2648 % / 0.2279 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.2110
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | 0.697653 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.697653 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.030219 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | -0.016424 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199507
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014039
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.1895 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3569 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1365 % / 0.5066 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.4298
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | 0.702976 |
|
|||
|
| 7 7 | 1 1 | 62 | | -0.702976 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.036771 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | -0.024475 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9951
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199356
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016039
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.2873 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4744 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 99.2528 % / 0.2728 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0690
|
|||
|
|
|||
|
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 | 27 | | -0.031282 |
|
|||
|
| 3 3 | 1 1 | 34 | | -0.031282 |
|
|||
|
| 6 6 | 1 1 | 55 | | 0.036917 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.036917 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.987067 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9894
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013775
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199525
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11448
|
|||
|
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 0.4071189110 11.0782691069
|
|||
|
2 1.1124655220 30.2717267386
|
|||
|
3 1.2109010240 32.9502930050
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -195.564192618428848
|
|||
|
@@ 2 2 -194.858846007479855
|
|||
|
@@ 2 3 -194.760410505421959
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0783 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9267 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0733 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6159
|
|||
|
|
|||
|
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 | 38 | | 0.982402 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.046101 |
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.093436 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.071090 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9905
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196903
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035062
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.2717 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0296 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9704 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0172
|
|||
|
|
|||
|
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 | 15 | | 0.005101 |
|
|||
|
| 1 2 | 2 1 | 16 | | -0.004802 |
|
|||
|
| 2 1 | 1 2 | 8 | | 0.014125 |
|
|||
|
| 5 6 | 2 1 | 39 | | 0.006240 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.315003 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.414183 |
|
|||
|
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.790569 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9466
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003441
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199970
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.9503 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 12.1884 %
|
|||
|
|
|||
|
Double Excitation Contribution : 87.8116 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3726
|
|||
|
|
|||
|
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 | 39 | | -0.338703 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.678317 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.405613 |
|
|||
|
| 1 1 6 5 | 9 9 1 1 | 47 51 | 8417 | -0.225281 |
|
|||
|
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.275858 |
|
|||
|
| 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | -0.242494 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9618
|
|||
|
|
|||
|
Printed all single excitations greater than 0.069824
|
|||
|
|
|||
|
Printed all double excitations greater than 0.187416
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 22842
|
|||
|
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 0.3884948474 10.5714825549
|
|||
|
2 1.0614947351 28.8847410726
|
|||
|
3 1.1080504069 30.1515853455
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -195.582816682095029
|
|||
|
@@ 2 2 -194.909816794387893
|
|||
|
@@ 2 3 -194.863261122575011
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.5715 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0909 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2396 % / 0.6695 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4402
|
|||
|
|
|||
|
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 | 38 | | 0.991154 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.041646 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.028839 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.036474 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199089
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019069
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.8847 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0784 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 45.7791 % / 54.1425 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0280
|
|||
|
|
|||
|
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 | 15 | | 0.022220 |
|
|||
|
| 1 2 | 2 1 | 16 | | -0.006473 |
|
|||
|
| 2 1 | 1 2 | 8 | | 0.015214 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.537635 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.644815 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.238426 |
|
|||
|
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.378518 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9517
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005602
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199922
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.1516 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.6254 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 52.4243 % / 45.9502 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1285
|
|||
|
|
|||
|
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 | 15 | | -0.064423 |
|
|||
|
| 5 6 | 2 1 | 39 | | 0.105801 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.525584 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.687797 |
|
|||
|
| 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.203433 |
|
|||
|
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | 0.336454 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9588
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.025498
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198368
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11448
|
|||
|
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 0.4071189111 11.0782691097
|
|||
|
2 1.1124655213 30.2717267202
|
|||
|
3 1.2109010241 32.9502930072
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -195.564192618325450
|
|||
|
@@ 3 2 -194.858846008157798
|
|||
|
@@ 3 3 -194.760410505344169
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0783 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9267 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0733 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6159
|
|||
|
|
|||
|
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 | 41 | | 0.982402 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.046101 |
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.071090 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.093436 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9905
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196903
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035062
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.2717 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0296 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9704 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0172
|
|||
|
|
|||
|
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 | 18 | | 0.005102 |
|
|||
|
| 1 3 | 2 1 | 19 | | -0.004803 |
|
|||
|
| 3 1 | 1 2 | 8 | | 0.014125 |
|
|||
|
| 5 7 | 2 1 | 42 | | 0.006240 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.414159 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.314979 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.790593 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9466
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003441
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199970
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.9503 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 12.1884 %
|
|||
|
|
|||
|
Double Excitation Contribution : 87.8116 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3726
|
|||
|
|
|||
|
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 | 42 | | -0.338703 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.405591 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.678339 |
|
|||
|
| 1 1 7 5 | 4 13 1 1 | 45 55 | 8631 | -0.225286 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.275836 |
|
|||
|
| 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | -0.242489 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9618
|
|||
|
|
|||
|
Printed all single excitations greater than 0.069824
|
|||
|
|
|||
|
Printed all double excitations greater than 0.187416
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 22842
|
|||
|
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 0.3884948474 10.5714825554
|
|||
|
2 1.0614947351 28.8847410745
|
|||
|
3 1.1080504068 30.1515853431
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -195.582816682079198
|
|||
|
@@ 3 2 -194.909816794317464
|
|||
|
@@ 3 3 -194.863261122661640
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.5715 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0909 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2396 % / 0.6695 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4402
|
|||
|
|
|||
|
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 | 41 | | 0.991154 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.036474 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.041646 |
|
|||
|
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.028839 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199089
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019069
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.8847 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0784 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 45.7791 % / 54.1425 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0280
|
|||
|
|
|||
|
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 | 18 | | -0.022220 |
|
|||
|
| 1 3 | 2 1 | 19 | | 0.006473 |
|
|||
|
| 3 1 | 1 2 | 8 | | -0.015214 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.238469 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.537592 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.644815 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | 0.378561 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9517
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005602
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199922
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.1516 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.6254 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 52.4243 % / 45.9502 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1285
|
|||
|
|
|||
|
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 | 18 | | -0.064423 |
|
|||
|
| 5 7 | 2 1 | 42 | | 0.105801 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.525567 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.687797 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | 0.336470 |
|
|||
|
| 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | 0.203433 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9588
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.025498
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198368
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 10938
|
|||
|
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 0.8034599167 21.8632564907
|
|||
|
2 0.8093269693 22.0229071118
|
|||
|
3 1.0834197672 29.4813515457
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -195.167851612747626
|
|||
|
@@ 4 2 -195.161984560198675
|
|||
|
@@ 4 3 -194.887891762257340
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8633 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5795 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4205 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3493
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | 0.697258 |
|
|||
|
| 7 6 | 1 1 | 24 | | -0.697258 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.043009 |
|
|||
|
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.043009 |
|
|||
|
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.043009 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.043009 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9898
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197565
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031116
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0229 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0964 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9036 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7828
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | 0.695857 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.695857 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.053321 |
|
|||
|
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.042949 |
|
|||
|
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.042949 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.053321 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.043472 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.043472 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197075
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034080
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.4814 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2098 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7902 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0459
|
|||
|
|
|||
|
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 | 14 | | -0.014058 |
|
|||
|
| 3 2 | 1 1 | 7 | | -0.014058 |
|
|||
|
| 6 7 | 1 1 | 31 | | 0.029089 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.029089 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | -0.627502 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.487167 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.487167 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9330
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009162
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199790
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 21839
|
|||
|
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 0.7786993976 21.1894884934
|
|||
|
2 0.8030640840 21.8524853349
|
|||
|
3 1.0453451486 28.4452884719
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -195.192612131804253
|
|||
|
@@ 4 2 -195.168247445449651
|
|||
|
@@ 4 3 -194.925966380801839
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.1895 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3569 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1365 % / 0.5066 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.4298
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | 0.702976 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.702976 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.021122 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.021122 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.016515 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.016515 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9949
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199356
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016039
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8525 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2115 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1397 % / 0.6488 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.2170
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | -0.703120 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.703120 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.026355 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.026355 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.022809 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.022809 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9956
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199210
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017760
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.4453 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4672 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1932 % / 99.3395 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0685
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | -0.048150 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.048150 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | -0.658064 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.484178 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.484178 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9521
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013671
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199532
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11962
|
|||
|
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 0.4174601098 11.3596674405
|
|||
|
2 0.4511027086 12.2751291228
|
|||
|
3 1.1906061212 32.3980406076
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -195.553851419634356
|
|||
|
@@ 5 2 -195.520208820814844
|
|||
|
@@ 5 3 -194.780705408218097
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3597 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4305 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5695 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1578
|
|||
|
|
|||
|
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 | 56 | | -0.697374 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.697373 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.033656 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.068212 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.033656 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.068212 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9921
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197414
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032059
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2751 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2160 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7840 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9093
|
|||
|
|
|||
|
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 | 56 | | 0.696261 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.696261 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.045878 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.067268 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.045878 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.067268 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9914
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197196
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033370
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.3980 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.6443 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.3557 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1293
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 43 | | -0.097672 |
|
|||
|
| 5 1 | 1 2 | 15 | | 0.080499 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | 0.612734 |
|
|||
|
| 2 5 5 6 | 7 3 1 1 | 38 40 | 6836 | -0.293133 |
|
|||
|
| 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | 0.612330 |
|
|||
|
| 4 5 6 7 | 3 3 1 1 | 41 43 | 9917 | -0.292935 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9686
|
|||
|
|
|||
|
Printed all single excitations greater than 0.025646
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198349
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 23855
|
|||
|
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 0.3747758221 10.1981688887
|
|||
|
2 0.4024138871 10.9502388923
|
|||
|
3 1.1419829393 31.0749365217
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -195.596535707314189
|
|||
|
@@ 5 2 -195.568897642384854
|
|||
|
@@ 5 3 -194.829328590180239
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.1982 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3720 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1858 % / 0.4422 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.5791
|
|||
|
|
|||
|
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 | 56 | | 0.701983 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.701983 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | -0.018720 |
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.017151 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.022921 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.017151 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.022920 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | 0.018720 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199371
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015849
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9502 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3019 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1551 % / 0.5430 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.9269
|
|||
|
|
|||
|
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 | 56 | | -0.703682 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.703681 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.024438 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.023027 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.024437 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.023027 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9963
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199301
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016710
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.0749 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0004 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0717 % / 99.9279 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0021
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 3 1 | 45 | | 0.000499 |
|
|||
|
| 2 6 | 1 1 | 56 | | 0.000669 |
|
|||
|
| 2 6 | 3 1 | 58 | | 0.001094 |
|
|||
|
| 3 7 | 1 1 | 63 | | -0.000668 |
|
|||
|
| 3 7 | 3 1 | 65 | | -0.001093 |
|
|||
|
| 6 2 | 1 1 | 29 | | -0.000449 |
|
|||
|
| 7 3 | 1 1 | 36 | | 0.000447 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | 0.686752 |
|
|||
|
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.686752 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9712
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.000410
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11448
|
|||
|
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 0.4524370576 12.3114386061
|
|||
|
2 0.5472402606 14.8911649870
|
|||
|
3 1.1156820808 30.3592537555
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -195.518874471815053
|
|||
|
@@ 6 2 -195.424071268825884
|
|||
|
@@ 6 3 -194.855629448699148
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3114 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5144 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4856 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2635
|
|||
|
|
|||
|
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 | 39 | | 0.946690 |
|
|||
|
| 1 6 | 2 1 | 40 | | -0.275293 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | 0.031814 |
|
|||
|
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.072069 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.051147 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9904
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197499
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031532
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8912 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9096 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0904 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5998
|
|||
|
|
|||
|
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 | 39 | | 0.272730 |
|
|||
|
| 1 6 | 2 1 | 40 | | 0.944086 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.041454 |
|
|||
|
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.086363 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.063682 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9894
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196885
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035159
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.3593 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2531 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7469 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0504
|
|||
|
|
|||
|
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 | 39 | | 0.013834 |
|
|||
|
| 1 6 | 2 1 | 40 | | 0.015184 |
|
|||
|
| 2 5 | 1 1 | 32 | | 0.039025 |
|
|||
|
| 5 2 | 1 1 | 15 | | 0.022861 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.706804 |
|
|||
|
| 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | -0.640598 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9552
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010062
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199747
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 22842
|
|||
|
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 0.4280116782 11.6467902227
|
|||
|
2 0.5384830470 14.6528690820
|
|||
|
3 1.0934120937 29.7532565827
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -195.543299851217142
|
|||
|
@@ 6 2 -195.432828482467187
|
|||
|
@@ 6 3 -194.877899435705217
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6468 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2797 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1872 % / 0.5331 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.7398
|
|||
|
|
|||
|
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 | 39 | | 0.974272 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.032820 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.020047 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.027115 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9754
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199278
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016975
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6529 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1241 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2137 % / 0.6622 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6382
|
|||
|
|
|||
|
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 | 40 | | 0.974566 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.038153 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.024964 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.033326 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9762
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199122
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018718
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.7533 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3137 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 10.9631 % / 88.7231 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0561
|
|||
|
|
|||
|
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 | 39 | | 0.013717 |
|
|||
|
| 2 5 | 1 1 | 32 | | 0.047627 |
|
|||
|
| 5 2 | 1 1 | 15 | | -0.021882 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.202639 |
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | 0.483129 |
|
|||
|
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.322440 |
|
|||
|
| 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | 0.746022 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9685
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011202
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199686
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11448
|
|||
|
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 0.4524370575 12.3114386038
|
|||
|
2 0.5472402607 14.8911649892
|
|||
|
3 1.1156820806 30.3592537508
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -195.518874471899949
|
|||
|
@@ 7 2 -195.424071268743035
|
|||
|
@@ 7 3 -194.855629448871667
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3114 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5144 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4856 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2635
|
|||
|
|
|||
|
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 | 42 | | 0.946690 |
|
|||
|
| 1 7 | 2 1 | 43 | | -0.275293 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.051147 |
|
|||
|
| 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | 0.031814 |
|
|||
|
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.072069 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9904
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197499
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031532
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8912 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9096 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0904 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5998
|
|||
|
|
|||
|
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 | 42 | | 0.272730 |
|
|||
|
| 1 7 | 2 1 | 43 | | 0.944086 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.041454 |
|
|||
|
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.063682 |
|
|||
|
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.086363 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9894
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196885
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035159
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.3593 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2531 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7469 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0504
|
|||
|
|
|||
|
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 | 42 | | 0.013834 |
|
|||
|
| 1 7 | 2 1 | 43 | | 0.015184 |
|
|||
|
| 3 5 | 1 1 | 32 | | 0.039025 |
|
|||
|
| 5 3 | 1 1 | 18 | | 0.022861 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.706796 |
|
|||
|
| 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | -0.640606 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9552
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010062
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199747
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 22842
|
|||
|
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 0.4280116757 11.6467901533
|
|||
|
2 0.5384830444 14.6528690114
|
|||
|
3 1.0934120953 29.7532566239
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -195.543299853767337
|
|||
|
@@ 7 2 -195.432828485062743
|
|||
|
@@ 7 3 -194.877899434191704
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6468 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2797 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1872 % / 0.5331 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.7398
|
|||
|
|
|||
|
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 | 42 | | 0.974272 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.020047 |
|
|||
|
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.027115 |
|
|||
|
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.032820 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9754
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199278
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016975
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6529 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1241 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2137 % / 0.6622 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6382
|
|||
|
|
|||
|
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 | 43 | | 0.974566 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.024964 |
|
|||
|
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.033326 |
|
|||
|
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.038153 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9762
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199122
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018718
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.7533 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3137 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 10.9632 % / 88.7231 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0561
|
|||
|
|
|||
|
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 | 42 | | 0.013717 |
|
|||
|
| 3 5 | 1 1 | 32 | | 0.047627 |
|
|||
|
| 5 3 | 1 1 | 18 | | -0.021882 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | 0.483133 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.322441 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.202643 |
|
|||
|
| 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | 0.746018 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9685
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011202
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199686
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 10938
|
|||
|
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 0.4174599890 11.3596641520
|
|||
|
2 0.4225893816 11.4992420245
|
|||
|
3 1.1664633197 31.7410815599
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -195.553851540485056
|
|||
|
@@ 8 2 -195.548722147896314
|
|||
|
@@ 8 3 -194.804848209723446
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3597 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4305 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5695 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1578
|
|||
|
|
|||
|
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 | 31 | | 0.697373 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.697374 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.055354 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.046516 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.046516 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.055354 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197414
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032059
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4992 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5684 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4316 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3344
|
|||
|
|
|||
|
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 | 31 | | 0.697797 |
|
|||
|
| 3 6 | 1 1 | 24 | | -0.697797 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.055324 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.043143 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.043143 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.055324 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9918
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197553
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031187
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.7411 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0053 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9947 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0073
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 2 1 | 32 | | 0.004102 |
|
|||
|
| 2 7 | 3 1 | 33 | | -0.002616 |
|
|||
|
| 3 6 | 2 1 | 25 | | 0.004102 |
|
|||
|
| 3 6 | 3 1 | 26 | | -0.002616 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.618427 |
|
|||
|
| 1 8 6 6 | 3 3 1 1 | 41 40 | 4700 | -0.298378 |
|
|||
|
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | 0.618467 |
|
|||
|
| 3 5 5 6 | 7 6 1 1 | 38 43 | 7775 | -0.298357 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9711
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199995
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 21839
|
|||
|
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 0.4024137575 10.9502353658
|
|||
|
2 0.4250139632 11.5652182477
|
|||
|
3 1.1213873349 30.5145016193
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -195.568897771981909
|
|||
|
@@ 8 2 -195.546297566231175
|
|||
|
@@ 8 3 -194.849924194507793
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9502 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3019 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1551 % / 0.5430 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.9269
|
|||
|
|
|||
|
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 | 31 | | 0.703682 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.703682 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.025213 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.022252 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.022252 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.025213 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9963
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199301
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016710
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5652 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2455 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1661 % / 0.5884 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4691
|
|||
|
|
|||
|
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 | 31 | | -0.703787 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.703787 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.025147 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.023705 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.023705 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.025147 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9965
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199244
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017372
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.5145 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0218 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 11.5534 % / 88.4248 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0148
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 2 1 | 32 | | 0.007798 |
|
|||
|
| 2 7 | 3 1 | 33 | | -0.005585 |
|
|||
|
| 2 7 | 5 1 | 35 | | -0.002980 |
|
|||
|
| 3 6 | 2 1 | 25 | | -0.007798 |
|
|||
|
| 3 6 | 3 1 | 26 | | 0.005585 |
|
|||
|
| 3 6 | 5 1 | 28 | | 0.002980 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.331963 |
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.583976 |
|
|||
|
| 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | -0.276160 |
|
|||
|
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.583976 |
|
|||
|
| 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | 0.276160 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9721
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002954
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199978
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 68
|
|||
|
Number of t2 amplitudes : 12107
|
|||
|
Total number of amplitudes in ccsd : 12175
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -195.9713115294493093
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -195.9805160626334839
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -195.9802988615012111
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -195.9804184966713194
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -195.9804430329229774
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -195.9804357800688308
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -195.9804360304202078
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -195.9804360915668155
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -195.9804360637897105
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -195.9804360668819925
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -195.980436066882
|
|||
|
Final 2-norm of the CC vector function: 1.06525542D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -195.4947421374
|
|||
|
|
|||
|
Total RSTAR energy: -195.9713115294
|
|||
|
|
|||
|
Total CC3 energy: -195.9804360669
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 12175
|
|||
|
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= 1.066674
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8074754596 21.9725249704
|
|||
|
2 0.8705457288 23.6887542989
|
|||
|
3 0.8868362228 24.1320411889
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -195.172960607315360
|
|||
|
@@ 1 2 -195.109890338074649
|
|||
|
@@ 1 3 -195.093599844120348
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9725 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1303 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8697 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9842
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | -0.692336 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.692336 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.051003 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.051003 |
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.088775 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.088775 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9898
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196092
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039343
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.6888 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6047 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.3953 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0780
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | -0.052844 |
|
|||
|
| 7 7 | 1 1 | 62 | | -0.052844 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.371055 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.371055 |
|
|||
|
| 2 3 7 6 | 1 1 1 1 | 31 24 | 11893 | 0.788860 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9504
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015553
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199394
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1320 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.2629 %
|
|||
|
|
|||
|
Double Excitation Contribution : 95.7371 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2110
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | -0.145632 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.145632 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.399178 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.399178 |
|
|||
|
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | 0.442489 |
|
|||
|
| 1 1 6 6 | 2 1 1 1 | 40 39 | 9253 | -0.220695 |
|
|||
|
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.442489 |
|
|||
|
| 1 1 7 7 | 2 1 1 1 | 43 42 | 10864 | 0.220695 |
|
|||
|
| 3 3 6 6 | 1 1 1 1 | 24 24 | 11704 | -0.246773 |
|
|||
|
| 2 2 7 7 | 1 1 1 1 | 31 31 | 11900 | 0.246773 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
Printed all single excitations greater than 0.041293
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195691
|
|||
|
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= 0.886836
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.807719 21.979160
|
|||
|
2 0.879958 23.944873
|
|||
|
3 0.895713 24.373597
|
|||
|
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= 0.895713
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.807710 21.978911
|
|||
|
2 0.879522 23.933010
|
|||
|
3 0.895300 24.362356
|
|||
|
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= 0.895300
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.807710 21.978917
|
|||
|
2 0.879541 23.933530
|
|||
|
3 0.895319 24.362864
|
|||
|
|
|||
|
Converged root to diff. -0.000019 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -195.085117245442291
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9789 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4127 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5873 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1843
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | -0.693358 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.693358 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.051115 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.051115 |
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.082844 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.082844 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9902
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196380
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037880
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.9335 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.8299 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.1701 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0915
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | -0.062068 |
|
|||
|
| 7 7 | 1 1 | 62 | | -0.062068 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.375795 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.375795 |
|
|||
|
| 2 3 7 6 | 1 1 1 1 | 31 24 | 11893 | 0.780785 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9486
|
|||
|
|
|||
|
Printed all single excitations greater than 0.018220
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199168
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.3629 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.4248 %
|
|||
|
|
|||
|
Double Excitation Contribution : 96.5752 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1883
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | -0.130433 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.130433 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.402514 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.402514 |
|
|||
|
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | 0.443102 |
|
|||
|
| 1 1 6 6 | 2 1 1 1 | 40 39 | 9253 | -0.222880 |
|
|||
|
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.443102 |
|
|||
|
| 1 1 7 7 | 2 1 1 1 | 43 42 | 10864 | 0.222880 |
|
|||
|
| 3 3 6 6 | 1 1 1 1 | 24 24 | 11704 | -0.246375 |
|
|||
|
| 2 2 7 7 | 1 1 1 1 | 31 31 | 11900 | 0.246375 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9856
|
|||
|
|
|||
|
Printed all single excitations greater than 0.037012
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196545
|
|||
|
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= 0.879541
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.807731 21.979470
|
|||
|
2 0.880320 23.954725
|
|||
|
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= 0.880320
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.807731 21.979467
|
|||
|
2 0.880284 23.953757
|
|||
|
|
|||
|
Converged root to diff. 0.000036 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -195.100151670516595
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9795 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4328 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5672 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1993
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | -0.693431 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.693431 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.051117 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.051117 |
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.082391 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.082391 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9902
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196400
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037774
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.9538 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.8532 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.1468 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0928
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | -0.062945 |
|
|||
|
| 7 7 | 1 1 | 62 | | -0.062945 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.376154 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.376154 |
|
|||
|
| 2 3 7 6 | 1 1 1 1 | 31 24 | 11893 | 0.780190 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9485
|
|||
|
|
|||
|
Printed all single excitations greater than 0.018473
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199145
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.807731
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.807806 21.981515
|
|||
|
|
|||
|
Converged root to diff. -0.000075 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -195.172630240278750
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9815 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5216 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4784 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2677
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | -0.693752 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.693752 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.051127 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.051127 |
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.080408 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.080408 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9903
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196491
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037301
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 24282
|
|||
|
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= 1.113039
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7461240019 20.3030668850
|
|||
|
2 0.7790483899 21.1989850556
|
|||
|
3 0.8865933379 24.1254319565
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -195.234312064945044
|
|||
|
@@ 1 2 -195.201387676985604
|
|||
|
@@ 1 3 -195.093842728950193
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.3031 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2847 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4635 % / 0.2517 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.7815
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | 0.697009 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.697009 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.034108 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | -0.042368 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199283
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016915
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.1990 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9442 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1589 % / 0.8969 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6808
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | 0.701495 |
|
|||
|
| 7 7 | 1 1 | 62 | | -0.701495 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.040656 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | -0.057451 |
|
|||
|
| 2 3 7 6 | 1 1 1 1 | 31 24 | (-) 11893 | -0.024586 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9949
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198941
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020550
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1254 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.6932 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 97.1158 % / 0.1910 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1664
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | 0.114717 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.114717 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.979924 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9933
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.032822
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197288
|
|||
|
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= 0.886593
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.746002 20.299759
|
|||
|
2 0.779080 21.199852
|
|||
|
3 0.900701 24.509329
|
|||
|
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= 0.900701
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.746016 20.300128
|
|||
|
2 0.779094 21.200219
|
|||
|
3 0.899887 24.487180
|
|||
|
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= 0.899887
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.746015 20.300106
|
|||
|
2 0.779093 21.200198
|
|||
|
3 0.899934 24.488463
|
|||
|
|
|||
|
Converged root to diff. -0.000047 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -195.080501577499035
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.3001 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3185 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4307 % / 0.2508 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.0724
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | 0.697122 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.697122 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.033898 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | -0.038647 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199317
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016510
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.2002 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0114 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1575 % / 0.8311 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0075
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | 0.701736 |
|
|||
|
| 7 7 | 1 1 | 62 | | -0.701736 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.040516 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | -0.052828 |
|
|||
|
| 2 3 7 6 | 1 1 1 1 | 31 24 | (-) 11893 | -0.022066 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9949
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199009
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019886
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.4885 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.1695 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 97.6348 % / 0.1957 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1489
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | 0.102764 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.102764 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.982359 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.029458
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197819
|
|||
|
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= 0.779093
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.745951 20.298369
|
|||
|
2 0.779085 21.199993
|
|||
|
|
|||
|
Converged root to diff. 0.000008 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -195.201350640017239
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.2984 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3325 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4172 % / 0.2503 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.1990
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | 0.697161 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.697161 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.033795 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | -0.037019 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199331
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016340
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.2000 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0352 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1570 % / 0.8079 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1314
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | 0.701821 |
|
|||
|
| 7 7 | 1 1 | 62 | | -0.701821 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.040445 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | -0.051056 |
|
|||
|
| 2 3 7 6 | 1 1 1 1 | 31 24 | (-) 11893 | -0.021273 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9949
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199033
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019645
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.745951
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.745933 20.297872
|
|||
|
|
|||
|
Converged root to diff. 0.000018 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -195.234502987280052
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.2979 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3360 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4138 % / 0.2502 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.2308
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 55 | | 0.697175 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.697175 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.033754 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | -0.036622 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199335
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016298
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11448
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.210901
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4108073261 11.1786359875
|
|||
|
2 0.8833320903 24.0366888929
|
|||
|
3 1.0050339926 27.3483661168
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -195.569628740755519
|
|||
|
@@ 2 2 -195.097103976627949
|
|||
|
@@ 2 3 -194.975402074280169
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1786 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7745 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2255 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7609
|
|||
|
|
|||
|
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 | 38 | | 0.976427 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.053099 |
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.113732 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.090314 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9886
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195729
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041112
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0367 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0176 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9824 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0133
|
|||
|
|
|||
|
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 | 15 | | 0.006745 |
|
|||
|
| 1 2 | 2 1 | 16 | | -0.003108 |
|
|||
|
| 2 1 | 1 2 | 8 | | 0.004722 |
|
|||
|
| 5 6 | 1 1 | 38 | | 0.006220 |
|
|||
|
| 5 6 | 2 1 | 39 | | -0.006639 |
|
|||
|
| 5 6 | 3 1 | 40 | | -0.002878 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.203302 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.515817 |
|
|||
|
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.775102 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9531
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002650
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199982
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.3484 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.7540 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.2460 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0872
|
|||
|
|
|||
|
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 | 15 | | 0.026602 |
|
|||
|
| 5 6 | 2 1 | 39 | | -0.078740 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.601157 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.358052 |
|
|||
|
| 1 1 6 5 | 9 9 1 1 | 47 51 | 8417 | -0.316021 |
|
|||
|
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.372264 |
|
|||
|
| 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | -0.423262 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9561
|
|||
|
|
|||
|
Printed all single excitations greater than 0.017367
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199245
|
|||
|
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= 1.005034
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.410223 11.162735
|
|||
|
2 0.896620 24.398275
|
|||
|
3 1.017156 27.678235
|
|||
|
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= 1.017156
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.410253 11.163555
|
|||
|
2 0.895892 24.378470
|
|||
|
3 1.016501 27.660409
|
|||
|
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= 1.016501
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.410251 11.163497
|
|||
|
2 0.895931 24.379528
|
|||
|
3 1.016536 27.661364
|
|||
|
|
|||
|
Converged root to diff. -0.000035 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -194.963899622443449
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1635 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8641 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1359 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8144
|
|||
|
|
|||
|
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 | 38 | | 0.976891 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.052644 |
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.112232 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.088783 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195820
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040674
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.3795 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0162 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9838 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0127
|
|||
|
|
|||
|
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 | 15 | | 0.006574 |
|
|||
|
| 1 2 | 2 1 | 16 | | -0.003137 |
|
|||
|
| 2 1 | 1 2 | 8 | | 0.004992 |
|
|||
|
| 5 6 | 1 1 | 38 | | 0.005563 |
|
|||
|
| 5 6 | 2 1 | 39 | | -0.006222 |
|
|||
|
| 5 6 | 3 1 | 40 | | -0.002802 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.210909 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.508564 |
|
|||
|
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.776847 |
|
|||
|
| 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | -0.200982 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9732
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002548
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199984
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.6614 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.8337 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.1663 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0917
|
|||
|
|
|||
|
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 | 15 | | 0.027735 |
|
|||
|
| 5 6 | 2 1 | 39 | | -0.082955 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.612445 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.367472 |
|
|||
|
| 1 1 6 5 | 9 9 1 1 | 47 51 | 8417 | -0.311135 |
|
|||
|
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.368810 |
|
|||
|
| 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | -0.405911 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9567
|
|||
|
|
|||
|
Printed all single excitations greater than 0.018261
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199165
|
|||
|
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= 0.895931
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.409958 11.155521
|
|||
|
2 0.902900 24.569163
|
|||
|
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= 0.902900
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.409973 11.155946
|
|||
|
2 0.902514 24.558647
|
|||
|
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= 0.902514
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.409972 11.155914
|
|||
|
2 0.902535 24.559216
|
|||
|
|
|||
|
Converged root to diff. -0.000021 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -195.077901452235778
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1559 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9099 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0901 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8424
|
|||
|
|
|||
|
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 | 38 | | 0.977128 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.052401 |
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.111466 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.088006 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9888
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195867
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040448
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.5592 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0156 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9844 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0125
|
|||
|
|
|||
|
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 | 15 | | 0.006481 |
|
|||
|
| 1 2 | 2 1 | 16 | | -0.003158 |
|
|||
|
| 2 1 | 1 2 | 8 | | 0.005139 |
|
|||
|
| 5 6 | 1 1 | 38 | | 0.005242 |
|
|||
|
| 5 6 | 2 1 | 39 | | -0.006008 |
|
|||
|
| 5 6 | 3 1 | 40 | | -0.002762 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.214872 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.504815 |
|
|||
|
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.777711 |
|
|||
|
| 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | -0.201623 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9730
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002500
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199984
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.409972
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.409038 11.130498
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.409038
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.409036 11.130444
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -195.571399759173914
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1304 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0663 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9337 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9418
|
|||
|
|
|||
|
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 | 38 | | 0.977940 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.051542 |
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.108788 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.085323 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196027
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039667
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 22842
|
|||
|
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= 1.108050
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3927514484 10.6873105614
|
|||
|
2 0.8565457870 23.3077965034
|
|||
|
3 0.8986289345 24.4529371992
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -195.587684618482626
|
|||
|
@@ 2 2 -195.123890279886524
|
|||
|
@@ 2 3 -195.081807132369960
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.6873 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7442 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3361 % / 0.9197 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8672
|
|||
|
|
|||
|
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 | 38 | | 0.989289 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.051080 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.037285 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.045681 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9924
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198740
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022413
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3078 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0277 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 69.2186 % / 30.7537 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0166
|
|||
|
|
|||
|
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 | 15 | | 0.008375 |
|
|||
|
| 2 1 | 1 2 | 8 | | 0.007002 |
|
|||
|
| 5 6 | 1 1 | 38 | | -0.007683 |
|
|||
|
| 5 6 | 2 1 | 39 | | 0.009131 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.387793 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.798155 |
|
|||
|
| 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.216119 |
|
|||
|
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.288940 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9581
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003328
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199972
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.4529 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3852 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 30.3161 % / 69.2987 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0622
|
|||
|
|
|||
|
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 | 15 | | -0.041672 |
|
|||
|
| 5 6 | 1 1 | 38 | | -0.021251 |
|
|||
|
| 5 6 | 2 1 | 39 | | 0.037378 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.584151 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.526680 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | -0.271877 |
|
|||
|
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | 0.455210 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9504
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012413
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199614
|
|||
|
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= 0.898629
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.392163 10.671295
|
|||
|
2 0.867849 23.615366
|
|||
|
3 0.910036 24.763336
|
|||
|
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= 0.910036
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.392191 10.672059
|
|||
|
2 0.867274 23.599729
|
|||
|
3 0.909455 24.747537
|
|||
|
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= 0.909455
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.392188 10.671984
|
|||
|
2 0.867303 23.600527
|
|||
|
3 0.909485 24.748343
|
|||
|
|
|||
|
Converged root to diff. -0.000030 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -195.070951180782174
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.6720 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7710 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3283 % / 0.9007 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9648
|
|||
|
|
|||
|
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 | 38 | | 0.989432 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.050382 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.036587 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.044981 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9924
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198767
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022172
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.6005 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0278 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 67.4405 % / 32.5317 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0167
|
|||
|
|
|||
|
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 | 15 | | 0.009140 |
|
|||
|
| 2 1 | 1 2 | 8 | | 0.007269 |
|
|||
|
| 5 6 | 1 1 | 38 | | -0.006995 |
|
|||
|
| 5 6 | 2 1 | 39 | | 0.008773 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.399712 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.787331 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.203308 |
|
|||
|
| 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.214483 |
|
|||
|
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.297272 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003336
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199972
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.7483 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3981 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 32.0711 % / 67.5308 %
|
|||
|
|
|||
|
||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 | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 15 | | -0.042161 |
|
|||
|
| 5 6 | 1 1 | 38 | | -0.020605 |
|
|||
|
| 5 6 | 2 1 | 39 | | 0.038804 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.579283 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.541277 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | -0.264799 |
|
|||
|
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | 0.449340 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9509
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012619
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199602
|
|||
|
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= 0.867303
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.392083 10.669132
|
|||
|
2 0.869405 23.657709
|
|||
|
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= 0.869405
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.392093 10.669393
|
|||
|
2 0.869301 23.654897
|
|||
|
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= 0.869301
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.392093 10.669380
|
|||
|
2 0.869307 23.655035
|
|||
|
|
|||
|
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -195.111129493700986
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.6694 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7761 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3268 % / 0.8971 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9835
|
|||
|
|
|||
|
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 | 38 | | 0.989460 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.050253 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.036461 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.044853 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9924
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198772
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022126
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.6550 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0278 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 67.1057 % / 32.8665 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0167
|
|||
|
|
|||
|
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 | 15 | | 0.009288 |
|
|||
|
| 2 1 | 1 2 | 8 | | 0.007316 |
|
|||
|
| 5 6 | 1 1 | 38 | | -0.006867 |
|
|||
|
| 5 6 | 2 1 | 39 | | 0.008672 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.401938 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.785278 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.204138 |
|
|||
|
| 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.214170 |
|
|||
|
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.298795 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9774
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003335
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199972
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.392093
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.391110 10.642634
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.391110
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.391106 10.642545
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -195.589329728243200
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.6425 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8235 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3133 % / 0.8632 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1649
|
|||
|
|
|||
|
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 | 38 | | 0.989715 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.048991 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.035236 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.043599 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9925
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198820
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021694
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11448
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.210901
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4108073262 11.1786359883
|
|||
|
2 0.8833320904 24.0366888972
|
|||
|
3 1.0050339914 27.3483660849
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -195.569628740727325
|
|||
|
@@ 3 2 -195.097103976467906
|
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@@ 3 3 -194.975402075449239
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Analysis of the Coupled Cluster Excitation Vector Number : 1
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-------------------------------------------------------------
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Excitation Energy : 11.1786 eV
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CC_PRAM:Overall Contribution of the Different Components
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--------------------------------------------------------
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Single Excitation Contribution : 95.7745 %
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Double Excitation Contribution : 4.2255 %
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||T1||/||T2|| : 4.7609
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Norm of Total Amplitude Vector : 1.0000
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+=============================================================================+
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| symmetry| orbital index | Excitation Numbers | Amplitude |
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| Index | a b i j | NAI NBJ | NAIBJ | |
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+=============================================================================+
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| 5 7 | 1 1 | 41 | | 0.976427 |
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+-----------------------------------------------------------------------------+
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| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.053099 |
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| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.090314 |
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| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.113732 |
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+=============================================================================+
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Norm of Printed Amplitude Vector : 0.9886
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Printed all single excitations greater than 0.195729
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Printed all double excitations greater than 0.041112
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Analysis of the Coupled Cluster Excitation Vector Number : 2
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-------------------------------------------------------------
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Excitation Energy : 24.0367 eV
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CC_PRAM:Overall Contribution of the Different Components
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--------------------------------------------------------
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Single Excitation Contribution : 0.0176 %
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Double Excitation Contribution : 99.9824 %
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||T1||/||T2|| : 0.0133
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Norm of Total Amplitude Vector : 1.0000
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+=============================================================================+
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| symmetry| orbital index | Excitation Numbers | Amplitude |
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| Index | a b i j | NAI NBJ | NAIBJ | |
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+=============================================================================+
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| 1 3 | 1 1 | 18 | | 0.006745 |
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| 1 3 | 2 1 | 19 | | -0.003108 |
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| 3 1 | 1 2 | 8 | | 0.004722 |
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| 5 7 | 1 1 | 41 | | 0.006220 |
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| 5 7 | 2 1 | 42 | | -0.006639 |
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| 5 7 | 3 1 | 43 | | -0.002878 |
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+-----------------------------------------------------------------------------+
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| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.515815 |
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| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.203301 |
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| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.775104 |
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+=============================================================================+
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Norm of Printed Amplitude Vector : 0.9531
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Printed all single excitations greater than 0.002650
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Printed all double excitations greater than 0.199982
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Analysis of the Coupled Cluster Excitation Vector Number : 3
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-------------------------------------------------------------
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Excitation Energy : 27.3484 eV
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CC_PRAM:Overall Contribution of the Different Components
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|
--------------------------------------------------------
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Single Excitation Contribution : 0.7540 %
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Double Excitation Contribution : 99.2460 %
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||T1||/||T2|| : 0.0872
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Norm of Total Amplitude Vector : 1.0000
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+=============================================================================+
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| symmetry| orbital index | Excitation Numbers | Amplitude |
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| Index | a b i j | NAI NBJ | NAIBJ | |
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+=============================================================================+
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| 1 3 | 1 1 | 18 | | 0.026602 |
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| 5 7 | 2 1 | 42 | | -0.078740 |
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+-----------------------------------------------------------------------------+
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| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.358008 |
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| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.601201 |
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| 1 1 7 5 | 4 13 1 1 | 45 55 | 8631 | -0.316035 |
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| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.372221 |
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| 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | -0.423248 |
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+=============================================================================+
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Norm of Printed Amplitude Vector : 0.9561
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Printed all single excitations greater than 0.017367
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Printed all double excitations greater than 0.199245
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Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
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Start vector is a CC3 RE vector
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Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
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Start vector is a CC3 RE vector
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Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
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Start vector is a CC3 RE vector
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CC3 excitation energies with Omega= 1.005034
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=====================================================
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(conversion factor used: 1 au = 27.2113957 eV)
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Excitation no. Hartree eV
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-------------- ------- --
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1 0.410223 11.162735
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2 0.896620 24.398275
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3 1.017156 27.678235
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Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
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Start vector is a CC3 RE vector
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Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
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Start vector is a CC3 RE vector
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Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
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Start vector is a CC3 RE vector
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CC3 excitation energies with Omega= 1.017156
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=====================================================
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(conversion factor used: 1 au = 27.2113957 eV)
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Excitation no. Hartree eV
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-------------- ------- --
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1 0.410253 11.163555
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2 0.895892 24.378470
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3 1.016501 27.660409
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Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
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Start vector is a CC3 RE vector
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Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
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Start vector is a CC3 RE vector
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Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
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Start vector is a CC3 RE vector
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CC3 excitation energies with Omega= 1.016501
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=====================================================
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(conversion factor used: 1 au = 27.2113957 eV)
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Excitation no. Hartree eV
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-------------- ------- --
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1 0.410251 11.163497
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2 0.895931 24.379528
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3 1.016536 27.661364
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Converged root to diff. -0.000035 for root 3 in 4 iterations
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Total excited state energies for states of symmetry/spin 3 1
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Excitation no. Energy (Hartree)
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-------------------------------------
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@@@ 3 3 -194.963899620275981
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Analysis of the Coupled Cluster Excitation Vector Number : 1
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-------------------------------------------------------------
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Excitation Energy : 11.1635 eV
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CC_PRAM:Overall Contribution of the Different Components
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|
--------------------------------------------------------
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Single Excitation Contribution : 95.8641 %
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Double Excitation Contribution : 4.1359 %
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||T1||/||T2|| : 4.8144
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Norm of Total Amplitude Vector : 1.0000
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+=============================================================================+
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| symmetry| orbital index | Excitation Numbers | Amplitude |
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| Index | a b i j | NAI NBJ | NAIBJ | |
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+=============================================================================+
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| 5 7 | 1 1 | 41 | | 0.976891 |
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+-----------------------------------------------------------------------------+
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| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.052644 |
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| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.088783 |
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| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.112232 |
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+=============================================================================+
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Norm of Printed Amplitude Vector : 0.9887
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Printed all single excitations greater than 0.195820
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Printed all double excitations greater than 0.040674
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Analysis of the Coupled Cluster Excitation Vector Number : 2
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-------------------------------------------------------------
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Excitation Energy : 24.3795 eV
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CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
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|
|||
|
Single Excitation Contribution : 0.0162 %
|
|||
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|
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Double Excitation Contribution : 99.9838 %
|
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|
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||T1||/||T2|| : 0.0127
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Norm of Total Amplitude Vector : 1.0000
|
|||
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|
|||
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|
|||
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+=============================================================================+
|
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|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
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| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
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| 1 3 | 1 1 | 18 | | 0.006574 |
|
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| 1 3 | 2 1 | 19 | | -0.003137 |
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| 3 1 | 1 2 | 8 | | 0.004992 |
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| 5 7 | 1 1 | 41 | | 0.005563 |
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| 5 7 | 2 1 | 42 | | -0.006222 |
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| 5 7 | 3 1 | 43 | | -0.002802 |
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+-----------------------------------------------------------------------------+
|
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| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.508564 |
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| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.210909 |
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| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.776848 |
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| 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | -0.200982 |
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+=============================================================================+
|
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|
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Norm of Printed Amplitude Vector : 0.9732
|
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|
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Printed all single excitations greater than 0.002548
|
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|
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Printed all double excitations greater than 0.199984
|
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|
|||
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|
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Analysis of the Coupled Cluster Excitation Vector Number : 3
|
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|
-------------------------------------------------------------
|
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Excitation Energy : 27.6614 eV
|
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|
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|
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CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
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|||
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Single Excitation Contribution : 0.8337 %
|
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Double Excitation Contribution : 99.1663 %
|
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||T1||/||T2|| : 0.0917
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Norm of Total Amplitude Vector : 1.0000
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+=============================================================================+
|
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| symmetry| orbital index | Excitation Numbers | Amplitude |
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| Index | a b i j | NAI NBJ | NAIBJ | |
|
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+=============================================================================+
|
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| 1 3 | 1 1 | 18 | | 0.027735 |
|
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| 5 7 | 2 1 | 42 | | -0.082955 |
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+-----------------------------------------------------------------------------+
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| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.367443 |
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| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.612474 |
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| 1 1 7 5 | 4 13 1 1 | 45 55 | 8631 | -0.311144 |
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| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.368781 |
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| 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | -0.405902 |
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+=============================================================================+
|
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Norm of Printed Amplitude Vector : 0.9567
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Printed all single excitations greater than 0.018261
|
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|
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Printed all double excitations greater than 0.199165
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Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
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Start vector is a CC3 RE vector
|
|||
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Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
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Start vector is a CC3 RE vector
|
|||
|
|
|||
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|
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CC3 excitation energies with Omega= 0.895931
|
|||
|
=====================================================
|
|||
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(conversion factor used: 1 au = 27.2113957 eV)
|
|||
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Excitation no. Hartree eV
|
|||
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-------------- ------- --
|
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1 0.409958 11.155521
|
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2 0.902900 24.569163
|
|||
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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= 0.902900
|
|||
|
=====================================================
|
|||
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(conversion factor used: 1 au = 27.2113957 eV)
|
|||
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|
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Excitation no. Hartree eV
|
|||
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-------------- ------- --
|
|||
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|
|||
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1 0.409973 11.155946
|
|||
|
2 0.902514 24.558647
|
|||
|
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= 0.902514
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.409972 11.155914
|
|||
|
2 0.902535 24.559216
|
|||
|
|
|||
|
Converged root to diff. -0.000021 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -195.077901452207072
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1559 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9099 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0901 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8424
|
|||
|
|
|||
|
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 | 41 | | 0.977128 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.052401 |
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.088006 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.111466 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9888
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195867
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040448
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.5592 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0156 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9844 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0125
|
|||
|
|
|||
|
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 | 18 | | 0.006481 |
|
|||
|
| 1 3 | 2 1 | 19 | | -0.003158 |
|
|||
|
| 3 1 | 1 2 | 8 | | 0.005139 |
|
|||
|
| 5 7 | 1 1 | 41 | | 0.005242 |
|
|||
|
| 5 7 | 2 1 | 42 | | -0.006008 |
|
|||
|
| 5 7 | 3 1 | 43 | | -0.002762 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.504815 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.214872 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.777711 |
|
|||
|
| 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | -0.201623 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9730
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002500
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199984
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.409972
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.409038 11.130498
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.409038
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.409036 11.130444
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -195.571399759173829
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1304 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0663 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9337 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9418
|
|||
|
|
|||
|
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 | 41 | | 0.977940 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.051542 |
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.085323 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.108788 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196027
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039667
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 22842
|
|||
|
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= 1.108050
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3927514484 10.6873105622
|
|||
|
2 0.8565457869 23.3077965004
|
|||
|
3 0.8986289345 24.4529372001
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -195.587684618452784
|
|||
|
@@ 3 2 -195.123890279994441
|
|||
|
@@ 3 3 -195.081807132338071
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.6873 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7442 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3361 % / 0.9197 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8672
|
|||
|
|
|||
|
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 | 41 | | 0.989289 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.045681 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.051080 |
|
|||
|
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.037285 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9924
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198740
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022413
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3078 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0277 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 69.2186 % / 30.7537 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0166
|
|||
|
|
|||
|
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 | 18 | | -0.008375 |
|
|||
|
| 3 1 | 1 2 | 8 | | -0.007002 |
|
|||
|
| 5 7 | 1 1 | 41 | | 0.007683 |
|
|||
|
| 5 7 | 2 1 | 42 | | -0.009131 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.387776 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.798155 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | 0.288957 |
|
|||
|
| 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | -0.216119 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9581
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003328
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199972
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.4529 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3852 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 30.3161 % / 69.2987 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0622
|
|||
|
|
|||
|
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 | 18 | | -0.041672 |
|
|||
|
| 5 7 | 1 1 | 41 | | -0.021251 |
|
|||
|
| 5 7 | 2 1 | 42 | | 0.037378 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.271906 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.584122 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.526680 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | 0.455239 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9504
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012413
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199614
|
|||
|
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= 0.898629
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.392163 10.671295
|
|||
|
2 0.867849 23.615366
|
|||
|
3 0.910036 24.763336
|
|||
|
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= 0.910036
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.392191 10.672059
|
|||
|
2 0.867274 23.599729
|
|||
|
3 0.909455 24.747537
|
|||
|
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= 0.909455
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.392188 10.671984
|
|||
|
2 0.867303 23.600527
|
|||
|
3 0.909485 24.748343
|
|||
|
|
|||
|
Converged root to diff. -0.000030 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -195.070951180663684
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.6720 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7710 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3283 % / 0.9007 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9648
|
|||
|
|
|||
|
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 | 41 | | 0.989432 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.044981 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.050382 |
|
|||
|
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.036587 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9924
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198767
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022172
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.6005 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0278 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 67.4405 % / 32.5317 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0167
|
|||
|
|
|||
|
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 | 18 | | -0.009140 |
|
|||
|
| 3 1 | 1 2 | 8 | | -0.007269 |
|
|||
|
| 5 7 | 1 1 | 41 | | 0.006995 |
|
|||
|
| 5 7 | 2 1 | 42 | | -0.008773 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.203317 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.399702 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.787331 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | 0.297282 |
|
|||
|
| 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | -0.214483 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003336
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199972
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.7483 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3981 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 32.0711 % / 67.5308 %
|
|||
|
|
|||
|
||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 | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 18 | | -0.042161 |
|
|||
|
| 5 7 | 1 1 | 41 | | -0.020605 |
|
|||
|
| 5 7 | 2 1 | 42 | | 0.038804 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.264829 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.579253 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.541277 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | 0.449370 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9509
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012619
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199602
|
|||
|
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= 0.867303
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.392083 10.669132
|
|||
|
2 0.869405 23.657709
|
|||
|
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= 0.869405
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.392093 10.669393
|
|||
|
2 0.869301 23.654897
|
|||
|
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= 0.869301
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.392093 10.669380
|
|||
|
2 0.869307 23.655035
|
|||
|
|
|||
|
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -195.111129493700759
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.6694 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7761 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3268 % / 0.8971 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9835
|
|||
|
|
|||
|
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 | 41 | | 0.989460 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.044853 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.050253 |
|
|||
|
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.036461 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9924
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198772
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022126
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.6550 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0278 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 67.1057 % / 32.8665 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0167
|
|||
|
|
|||
|
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 | 18 | | -0.009288 |
|
|||
|
| 3 1 | 1 2 | 8 | | -0.007316 |
|
|||
|
| 5 7 | 1 1 | 41 | | 0.006867 |
|
|||
|
| 5 7 | 2 1 | 42 | | -0.008672 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.204139 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.401936 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.785278 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | 0.298797 |
|
|||
|
| 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | -0.214170 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9774
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003335
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199972
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.392093
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.391110 10.642634
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.391110
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.391106 10.642545
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -195.589329728243030
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.6425 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8235 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3133 % / 0.8632 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1649
|
|||
|
|
|||
|
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 | 41 | | 0.989715 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.043599 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.048991 |
|
|||
|
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.035236 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9925
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198820
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021694
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 10938
|
|||
|
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= 1.083420
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8031823510 21.8557035444
|
|||
|
2 0.8074476835 21.9717691454
|
|||
|
3 0.8859556031 24.1080783087
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -195.177253715858825
|
|||
|
@@ 4 2 -195.172988383373223
|
|||
|
@@ 4 3 -195.094480463788415
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8557 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0469 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9531 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9292
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | 0.691726 |
|
|||
|
| 7 6 | 1 1 | 24 | | -0.691726 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.046949 |
|
|||
|
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.046949 |
|
|||
|
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.046949 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.046949 |
|
|||
|
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.063843 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.063843 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.063843 |
|
|||
|
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.063843 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9910
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196007
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039765
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9718 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.8348 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.1652 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9013
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | 0.684020 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.684020 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.056699 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.056699 |
|
|||
|
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.067911 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.108872 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.108872 |
|
|||
|
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.067911 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9875
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193737
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049660
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1081 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.3743 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.6257 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1560
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | 0.108694 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.108694 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | -0.652439 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.476053 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.476053 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9500
|
|||
|
|
|||
|
Printed all single excitations greater than 0.030818
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197611
|
|||
|
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= 0.885956
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.803232 21.857053
|
|||
|
2 0.807722 21.979234
|
|||
|
3 0.895756 24.374754
|
|||
|
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= 0.895756
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.803231 21.857038
|
|||
|
2 0.807712 21.978965
|
|||
|
3 0.895298 24.362285
|
|||
|
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= 0.895298
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.803231 21.857039
|
|||
|
2 0.807713 21.978978
|
|||
|
3 0.895319 24.362870
|
|||
|
|
|||
|
Converged root to diff. -0.000021 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -195.085117047053643
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8570 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2350 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7650 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0558
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | 0.692406 |
|
|||
|
| 7 6 | 1 1 | 24 | | -0.692406 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.046865 |
|
|||
|
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.046865 |
|
|||
|
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.046865 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.046865 |
|
|||
|
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.060206 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.060206 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.060206 |
|
|||
|
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.060206 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9910
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196199
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038807
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9790 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4063 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5937 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1082
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | 0.686106 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.686106 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.056749 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.056749 |
|
|||
|
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.063949 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.099940 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.099940 |
|
|||
|
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.063949 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9880
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194326
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047302
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.3629 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.8554 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.1446 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1375
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | 0.096005 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.096005 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | -0.652275 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.477645 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.477645 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9488
|
|||
|
|
|||
|
Printed all single excitations greater than 0.027243
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198136
|
|||
|
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= 0.807713
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.803245 21.857409
|
|||
|
2 0.807805 21.981495
|
|||
|
|
|||
|
Converged root to diff. -0.000093 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -195.172630952293559
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8574 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2959 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7041 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0987
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | 0.692626 |
|
|||
|
| 7 6 | 1 1 | 24 | | -0.692626 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.046823 |
|
|||
|
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.046823 |
|
|||
|
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.046823 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.046823 |
|
|||
|
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.058997 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.058997 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.058997 |
|
|||
|
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.058997 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9910
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196261
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038492
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9815 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5998 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4002 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1854
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | 0.686810 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.686810 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.056758 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.056758 |
|
|||
|
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.062464 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.096743 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.096743 |
|
|||
|
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.062464 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194525
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046477
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.803245
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.803245 21.857411
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -195.177190951363741
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8574 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2959 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7041 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0987
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | 0.692626 |
|
|||
|
| 7 6 | 1 1 | 24 | | -0.692626 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.046823 |
|
|||
|
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.046823 |
|
|||
|
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.046823 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.046823 |
|
|||
|
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.058997 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.058997 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.058997 |
|
|||
|
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.058997 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9910
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196261
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038492
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 21839
|
|||
|
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= 1.045345
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7790622963 21.1993634695
|
|||
|
2 0.8009892773 21.7960269715
|
|||
|
3 0.8428638819 22.9354929275
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -195.201373770532683
|
|||
|
@@ 4 2 -195.179446789623597
|
|||
|
@@ 4 3 -195.137572184964881
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.1994 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9673 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1584 % / 0.8743 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7895
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | 0.701578 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.701578 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.023954 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.023954 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.039812 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.039812 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9944
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198965
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020324
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7960 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4556 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1641 % / 2.3803 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1889
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | -0.696852 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.696852 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | 0.049320 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.082107 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.082107 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9935
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197439
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031902
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9355 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 18.2622 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1492 % / 81.5885 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4727
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | -0.301731 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.301731 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | -0.617661 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.430008 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.430008 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9661
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.085469
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.180818
|
|||
|
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= 0.842864
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.779080 21.199852
|
|||
|
2 0.801535 21.810885
|
|||
|
3 0.853029 23.212096
|
|||
|
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= 0.853029
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.779080 21.199858
|
|||
|
2 0.801525 21.810602
|
|||
|
3 0.852546 23.198955
|
|||
|
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= 0.852546
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.779080 21.199846
|
|||
|
2 0.801525 21.810615
|
|||
|
3 0.852569 23.199581
|
|||
|
|
|||
|
Converged root to diff. -0.000023 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -195.127867141646504
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.1998 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0194 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1574 % / 0.8232 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0486
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | 0.701765 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.701765 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.023821 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.023821 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.037015 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.037015 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9944
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199017
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019805
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8106 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0125 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1626 % / 1.8249 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0225
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | -0.698844 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.698844 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.029211 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.029211 |
|
|||
|
| 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | 0.034380 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.069622 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.069622 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9947
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198003
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028196
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1996 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 12.2704 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1537 % / 87.5760 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3740
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | -0.247338 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.247338 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | -0.636763 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.447497 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.447497 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9635
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.070058
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.187328
|
|||
|
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= 0.801525
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.779086 21.200012
|
|||
|
2 0.801615 21.813056
|
|||
|
|
|||
|
Converged root to diff. -0.000090 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -195.178820992163509
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.2000 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0306 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1571 % / 0.8123 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1075
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | 0.701805 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.701805 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.023783 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.023783 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.036401 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.036401 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9944
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199028
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019691
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8131 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1046 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1623 % / 1.7331 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1945
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | -0.699173 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.699173 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.029186 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.029186 |
|
|||
|
| 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | 0.031530 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.067283 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.067283 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9947
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198096
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027534
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.779086
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.779066 21.199452
|
|||
|
|
|||
|
Converged root to diff. 0.000021 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -195.201370515108295
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.1995 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0306 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1571 % / 0.8123 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1075
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 31 | | 0.701805 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.701805 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.023783 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.023783 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.036401 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.036401 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9944
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199028
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019691
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11962
|
|||
|
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= 1.190606
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4202489408 11.4355553909
|
|||
|
2 0.4537404863 12.3469067057
|
|||
|
3 0.9228544186 25.1121461557
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -195.560187126119246
|
|||
|
@@ 5 2 -195.526695580532163
|
|||
|
@@ 5 3 -195.057581648235242
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4356 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7716 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2284 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4750
|
|||
|
|
|||
|
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 | 56 | | -0.695007 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.695000 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.041310 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.079694 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.041307 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.079695 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9910
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196745
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035935
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3469 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4245 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5755 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1931
|
|||
|
|
|||
|
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 | 56 | | 0.693431 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.693434 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.056543 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.079397 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.056542 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.079398 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9903
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196392
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037818
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.1121 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0075 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9925 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0087
|
|||
|
|
|||
|
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 | 56 | | -0.004284 |
|
|||
|
| 2 6 | 2 1 | 57 | | 0.003175 |
|
|||
|
| 2 6 | 3 1 | 58 | | -0.002709 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.004285 |
|
|||
|
| 3 7 | 2 1 | 64 | | -0.003176 |
|
|||
|
| 3 7 | 3 1 | 65 | | 0.002708 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | 0.626620 |
|
|||
|
| 2 5 5 6 | 7 3 1 1 | 38 40 | 6836 | -0.299272 |
|
|||
|
| 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | -0.626618 |
|
|||
|
| 4 5 6 7 | 3 3 1 1 | 41 43 | 9917 | 0.299278 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199992
|
|||
|
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= 0.922854
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.419737 11.421618
|
|||
|
2 0.453083 12.329011
|
|||
|
3 0.941493 25.619333
|
|||
|
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= 0.941493
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.419767 11.422433
|
|||
|
2 0.453121 12.330059
|
|||
|
3 0.940311 25.587165
|
|||
|
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= 0.940311
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.419764 11.422371
|
|||
|
2 0.453118 12.329979
|
|||
|
3 0.940387 25.589219
|
|||
|
|
|||
|
Converged root to diff. -0.000075 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -195.040049550506154
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4224 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8238 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1762 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5212
|
|||
|
|
|||
|
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 | 56 | | -0.695191 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.695191 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.040599 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.078799 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.040599 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.078799 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9911
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196798
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035644
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3300 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4923 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5077 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2449
|
|||
|
|
|||
|
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 | 56 | | 0.693675 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.693675 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.055528 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.078384 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.055528 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.078384 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9904
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196461
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037458
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.5892 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0067 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9933 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0082
|
|||
|
|
|||
|
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 | 56 | | -0.003733 |
|
|||
|
| 2 6 | 2 1 | 57 | | 0.003228 |
|
|||
|
| 2 6 | 3 1 | 58 | | -0.002690 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.003733 |
|
|||
|
| 3 7 | 2 1 | 64 | | -0.003228 |
|
|||
|
| 3 7 | 3 1 | 65 | | 0.002690 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | 0.625906 |
|
|||
|
| 2 5 5 6 | 7 3 1 1 | 38 40 | 6836 | -0.299413 |
|
|||
|
| 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | -0.625906 |
|
|||
|
| 4 5 6 7 | 3 3 1 1 | 41 43 | 9917 | 0.299413 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199993
|
|||
|
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= 0.453118
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.419084 11.403843
|
|||
|
2 0.452270 12.306897
|
|||
|
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= 0.452270
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.419082 11.403811
|
|||
|
2 0.452269 12.306858
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -195.528167357505708
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4038 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9029 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0971 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5936
|
|||
|
|
|||
|
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 | 56 | | -0.695475 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.695475 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.039559 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.077436 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.039559 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.077436 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9912
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196879
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035197
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3069 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5932 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4068 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3248
|
|||
|
|
|||
|
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 | 56 | | 0.694038 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.694038 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.054062 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.076869 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.054062 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.076869 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9905
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196564
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036915
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.419082
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.419047 11.402862
|
|||
|
|
|||
|
Converged root to diff. 0.000035 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -195.561388578522639
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4029 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9073 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0927 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5977
|
|||
|
|
|||
|
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 | 56 | | -0.695491 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.695491 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.039508 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.077367 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.039508 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.077367 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9912
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196883
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035172
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 23855
|
|||
|
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= 1.141983
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3790116048 10.3134303989
|
|||
|
2 0.4059962461 11.0477198401
|
|||
|
3 0.9072816494 24.6883895473
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -195.601424462057849
|
|||
|
@@ 5 2 -195.574439820793003
|
|||
|
@@ 5 3 -195.073154417523227
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3134 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2127 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2376 % / 0.5497 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.2260
|
|||
|
|
|||
|
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 | 56 | | 0.701429 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.701429 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | -0.023053 |
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.020727 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.026997 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.020727 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.026997 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | 0.023053 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9937
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199211
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017746
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0477 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1238 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1909 % / 0.6853 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6360
|
|||
|
|
|||
|
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 | 56 | | -0.703041 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.703041 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.029537 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.027252 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.029537 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.027252 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9959
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199122
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018721
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.6884 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0030 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0448 % / 99.9522 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0055
|
|||
|
|
|||
|
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 | 56 | | 0.003674 |
|
|||
|
| 2 6 | 3 1 | 58 | | 0.001115 |
|
|||
|
| 3 7 | 1 1 | 63 | | -0.003674 |
|
|||
|
| 3 7 | 3 1 | 65 | | -0.001115 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | 0.693446 |
|
|||
|
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.693446 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9807
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001096
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199997
|
|||
|
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= 0.907282
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.378467 10.298607
|
|||
|
2 0.405495 11.034091
|
|||
|
3 0.922791 25.110426
|
|||
|
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= 0.922791
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.378514 10.299884
|
|||
|
2 0.405529 11.034995
|
|||
|
3 0.921846 25.084702
|
|||
|
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= 0.921846
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.378511 10.299806
|
|||
|
2 0.405526 11.034918
|
|||
|
3 0.921904 25.086278
|
|||
|
|
|||
|
Converged root to diff. -0.000058 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -195.058532303110155
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2998 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2250 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2333 % / 0.5418 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.3150
|
|||
|
|
|||
|
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 | 56 | | 0.701471 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.701471 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | -0.022680 |
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.020427 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.026695 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.020427 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.026695 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | 0.022680 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9937
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199223
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017607
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0349 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1365 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1882 % / 0.6753 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7148
|
|||
|
|
|||
|
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 | 56 | | -0.703086 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.703086 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.029160 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.026948 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.029160 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.026948 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9959
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199135
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018585
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.0863 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0026 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0466 % / 99.9508 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0051
|
|||
|
|
|||
|
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 | 56 | | 0.003356 |
|
|||
|
| 2 6 | 3 1 | 58 | | 0.001109 |
|
|||
|
| 3 7 | 1 1 | 63 | | -0.003356 |
|
|||
|
| 3 7 | 3 1 | 65 | | -0.001109 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | 0.692928 |
|
|||
|
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.692928 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001011
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199997
|
|||
|
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= 0.405526
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.377604 10.275114
|
|||
|
2 0.404713 11.012789
|
|||
|
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= 0.404713
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.377602 10.275066
|
|||
|
2 0.404711 11.012743
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -195.575725207134127
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2751 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2453 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2263 % / 0.5284 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4675
|
|||
|
|
|||
|
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 | 56 | | 0.701542 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.701542 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | -0.022074 |
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.019935 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.026175 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.019935 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.026175 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | 0.022074 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9937
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199244
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017375
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0127 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1597 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1834 % / 0.6568 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8633
|
|||
|
|
|||
|
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 | 56 | | -0.703169 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.703169 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.028473 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.026389 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.028473 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.026389 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9959
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199158
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018333
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.377602
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.377567 10.274110
|
|||
|
|
|||
|
Converged root to diff. 0.000035 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -195.602869445709416
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2741 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2462 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2260 % / 0.5278 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4743
|
|||
|
|
|||
|
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 | 56 | | 0.701545 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.701545 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | -0.022051 |
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.019915 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.026153 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.019915 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.026153 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | 0.022051 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9937
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199245
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017364
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11448
|
|||
|
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= 1.115682
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4544530068 12.3662953726
|
|||
|
2 0.5486120097 14.9284921789
|
|||
|
3 0.8778766776 23.8882395635
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -195.525983060112452
|
|||
|
@@ 6 2 -195.431824057155154
|
|||
|
@@ 6 3 -195.102559389269487
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3663 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8947 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1053 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5860
|
|||
|
|
|||
|
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 | 39 | | 0.946050 |
|
|||
|
| 1 6 | 2 1 | 40 | | -0.266088 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | 0.035638 |
|
|||
|
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.084687 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.062057 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196870
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035243
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.9285 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6384 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3616 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6827
|
|||
|
|
|||
|
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 | 39 | | 0.261652 |
|
|||
|
| 1 6 | 2 1 | 40 | | 0.940472 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | 0.059794 |
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.067129 |
|
|||
|
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.101766 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.077637 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9886
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195590
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041769
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.8882 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0497 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9503 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0223
|
|||
|
|
|||
|
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 | 39 | | 0.013896 |
|
|||
|
| 1 6 | 2 1 | 40 | | -0.005517 |
|
|||
|
| 1 6 | 4 1 | 42 | | 0.005692 |
|
|||
|
| 2 5 | 1 1 | 32 | | 0.012032 |
|
|||
|
| 5 2 | 1 1 | 15 | | 0.007808 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.572973 |
|
|||
|
| 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | -0.779504 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9677
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004459
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199950
|
|||
|
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= 0.877877
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.454074 12.355973
|
|||
|
2 0.548318 14.920484
|
|||
|
3 0.895125 24.357599
|
|||
|
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= 0.895125
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.454097 12.356615
|
|||
|
2 0.548338 14.921036
|
|||
|
3 0.893984 24.326544
|
|||
|
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= 0.893984
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.454095 12.356561
|
|||
|
2 0.548336 14.920978
|
|||
|
3 0.894056 24.328492
|
|||
|
|
|||
|
Converged root to diff. -0.000072 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -195.086380393621653
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3566 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9373 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0627 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6260
|
|||
|
|
|||
|
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 | 39 | | 0.946036 |
|
|||
|
| 1 6 | 2 1 | 40 | | -0.266931 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | 0.035410 |
|
|||
|
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.083820 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.061222 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196914
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035001
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.9210 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7609 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2391 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7529
|
|||
|
|
|||
|
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 | 39 | | 0.262749 |
|
|||
|
| 1 6 | 2 1 | 40 | | 0.940818 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | 0.056774 |
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.064377 |
|
|||
|
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.100702 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.076602 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195715
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041178
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.3285 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0527 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9473 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0230
|
|||
|
|
|||
|
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 | 39 | | 0.014713 |
|
|||
|
| 1 6 | 4 1 | 42 | | 0.005274 |
|
|||
|
| 2 5 | 1 1 | 32 | | 0.013035 |
|
|||
|
| 5 2 | 1 1 | 15 | | 0.008776 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.589153 |
|
|||
|
| 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | -0.767824 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9681
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004592
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199947
|
|||
|
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= 0.548336
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.453665 12.344856
|
|||
|
2 0.547981 14.911311
|
|||
|
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= 0.547981
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.453665 12.344842
|
|||
|
2 0.547980 14.911297
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -195.432455978093458
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3448 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9919 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0081 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6784
|
|||
|
|
|||
|
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 | 39 | | 0.946027 |
|
|||
|
| 1 6 | 2 1 | 40 | | -0.267983 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | 0.035096 |
|
|||
|
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.082694 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.060163 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196969
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034687
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.9113 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9060 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0940 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8400
|
|||
|
|
|||
|
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 | 39 | | 0.264077 |
|
|||
|
| 1 6 | 2 1 | 40 | | 0.941217 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | 0.053330 |
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.061165 |
|
|||
|
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.099313 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.075251 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9888
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195863
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040467
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.453665
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.453565 12.342141
|
|||
|
|
|||
|
Converged root to diff. 0.000099 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -195.526870721033248
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3421 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0048 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9952 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6909
|
|||
|
|
|||
|
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 | 39 | | 0.946078 |
|
|||
|
| 1 6 | 2 1 | 40 | | -0.268039 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | 0.035020 |
|
|||
|
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.082426 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.059913 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196982
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034614
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 22842
|
|||
|
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= 1.093412
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4305466972 11.7157715989
|
|||
|
2 0.5408906233 14.7183825652
|
|||
|
3 0.8608150533 23.4239691479
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -195.549889369642386
|
|||
|
@@ 6 2 -195.439545443616311
|
|||
|
@@ 6 3 -195.119621013624737
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.7158 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0986 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2318 % / 0.6695 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4854
|
|||
|
|
|||
|
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 | 39 | | 0.974112 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.038806 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.024682 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.032537 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9757
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199097
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018988
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7184 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7373 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3208 % / 0.9418 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8430
|
|||
|
|
|||
|
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 | 40 | | 0.973638 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | 0.031229 |
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | 0.023924 |
|
|||
|
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.045484 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.031085 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.040376 |
|
|||
|
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | -0.026439 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9772
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198733
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022474
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4240 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4630 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 7.5004 % / 92.0367 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0682
|
|||
|
|
|||
|
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 | 39 | | 0.039841 |
|
|||
|
| 1 6 | 2 1 | 40 | | 0.051825 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.373949 |
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | 0.332169 |
|
|||
|
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.268946 |
|
|||
|
| 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | 0.790533 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013608
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199536
|
|||
|
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= 0.860815
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.430159 11.705211
|
|||
|
2 0.540531 14.708586
|
|||
|
3 0.876677 23.855593
|
|||
|
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= 0.876677
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.430198 11.706287
|
|||
|
2 0.540551 14.709151
|
|||
|
3 0.875682 23.828511
|
|||
|
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= 0.875682
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.430196 11.706218
|
|||
|
2 0.540548 14.709060
|
|||
|
3 0.875744 23.830219
|
|||
|
|
|||
|
Converged root to diff. -0.000063 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -195.104691595672904
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.7062 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1116 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2286 % / 0.6598 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5623
|
|||
|
|
|||
|
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 | 39 | | 0.974100 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.038370 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.024284 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.032132 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9757
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199110
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018851
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7091 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7759 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3089 % / 0.9151 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9830
|
|||
|
|
|||
|
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 | 40 | | 0.973717 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | 0.029718 |
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | 0.022917 |
|
|||
|
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.044957 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.030612 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.039869 |
|
|||
|
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | -0.024935 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9771
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198772
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022128
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.8302 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3907 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 8.4607 % / 91.1487 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0626
|
|||
|
|
|||
|
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 | 39 | | 0.036522 |
|
|||
|
| 1 6 | 2 1 | 40 | | 0.046674 |
|
|||
|
| 2 5 | 1 1 | 32 | | 0.013244 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.353523 |
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | 0.347692 |
|
|||
|
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.285605 |
|
|||
|
| 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | 0.786961 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9749
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012501
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199609
|
|||
|
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= 0.540548
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.429737 11.693737
|
|||
|
2 0.540120 14.697413
|
|||
|
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= 0.540120
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.429736 11.693713
|
|||
|
2 0.540119 14.697381
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -195.440317226487451
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6937 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1265 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2249 % / 0.6486 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6528
|
|||
|
|
|||
|
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 | 39 | | 0.974078 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.037863 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.023834 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.031654 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199125
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018692
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6974 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8205 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2957 % / 0.8838 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1533
|
|||
|
|
|||
|
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 | 40 | | 0.973804 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | 0.027988 |
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | 0.021722 |
|
|||
|
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.044300 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.030008 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.039231 |
|
|||
|
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | -0.023300 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9770
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198817
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021721
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.429736
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.429613 11.690364
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.429613
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.429613 11.690357
|
|||
|
|
|||
|
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 -195.550823330181942
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6904 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1309 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2238 % / 0.6453 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6801
|
|||
|
|
|||
|
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 | 39 | | 0.974095 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.037713 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.023702 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.031513 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199129
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018645
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11448
|
|||
|
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= 1.115682
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4544530068 12.3662953725
|
|||
|
2 0.5486120097 14.9284921789
|
|||
|
3 0.8778766776 23.8882395640
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -195.525983060114612
|
|||
|
@@ 7 2 -195.431824057155950
|
|||
|
@@ 7 3 -195.102559389250615
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3663 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8947 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1053 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5860
|
|||
|
|
|||
|
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 | 42 | | 0.946050 |
|
|||
|
| 1 7 | 2 1 | 43 | | -0.266088 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.062057 |
|
|||
|
| 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | 0.035638 |
|
|||
|
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.084687 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196870
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035243
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.9285 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6384 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3616 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6827
|
|||
|
|
|||
|
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 | 42 | | 0.261652 |
|
|||
|
| 1 7 | 2 1 | 43 | | 0.940472 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.067129 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | 0.059794 |
|
|||
|
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.077637 |
|
|||
|
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.101766 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9886
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195590
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041769
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.8882 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0497 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9503 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0223
|
|||
|
|
|||
|
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 | 42 | | 0.013896 |
|
|||
|
| 1 7 | 2 1 | 43 | | -0.005517 |
|
|||
|
| 1 7 | 4 1 | 45 | | 0.005692 |
|
|||
|
| 3 5 | 1 1 | 32 | | 0.012032 |
|
|||
|
| 5 3 | 1 1 | 18 | | 0.007808 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.572969 |
|
|||
|
| 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | -0.779508 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9677
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004459
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199950
|
|||
|
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= 0.877877
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.454074 12.355973
|
|||
|
2 0.548318 14.920484
|
|||
|
3 0.895125 24.357599
|
|||
|
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= 0.895125
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.454097 12.356615
|
|||
|
2 0.548338 14.921036
|
|||
|
3 0.893984 24.326544
|
|||
|
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= 0.893984
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.454095 12.356561
|
|||
|
2 0.548336 14.920978
|
|||
|
3 0.894056 24.328492
|
|||
|
|
|||
|
Converged root to diff. -0.000072 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -195.086380393661813
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3566 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9373 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0627 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6260
|
|||
|
|
|||
|
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 | 42 | | 0.946036 |
|
|||
|
| 1 7 | 2 1 | 43 | | -0.266931 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.061222 |
|
|||
|
| 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | 0.035410 |
|
|||
|
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.083820 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196914
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035001
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.9210 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7609 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2391 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7529
|
|||
|
|
|||
|
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 | 42 | | 0.262749 |
|
|||
|
| 1 7 | 2 1 | 43 | | 0.940818 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.064377 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | 0.056774 |
|
|||
|
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.076602 |
|
|||
|
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.100702 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195715
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041178
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.3285 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0527 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9473 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0230
|
|||
|
|
|||
|
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 | 42 | | 0.014713 |
|
|||
|
| 1 7 | 4 1 | 45 | | 0.005274 |
|
|||
|
| 3 5 | 1 1 | 32 | | 0.013035 |
|
|||
|
| 5 3 | 1 1 | 18 | | 0.008776 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.589152 |
|
|||
|
| 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | -0.767825 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9681
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004592
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199947
|
|||
|
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= 0.548336
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.453665 12.344856
|
|||
|
2 0.547981 14.911311
|
|||
|
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= 0.547981
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.453665 12.344842
|
|||
|
2 0.547980 14.911297
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -195.432455978093486
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3448 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9919 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0081 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6784
|
|||
|
|
|||
|
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 | 42 | | 0.946027 |
|
|||
|
| 1 7 | 2 1 | 43 | | -0.267983 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.060163 |
|
|||
|
| 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | 0.035096 |
|
|||
|
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.082694 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196969
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034687
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.9113 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9060 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0940 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8400
|
|||
|
|
|||
|
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 | 42 | | 0.264077 |
|
|||
|
| 1 7 | 2 1 | 43 | | 0.941217 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.061165 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | 0.053330 |
|
|||
|
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.075251 |
|
|||
|
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.099313 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9888
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195863
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040467
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.453665
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.453565 12.342141
|
|||
|
|
|||
|
Converged root to diff. 0.000099 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -195.526870721033220
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3421 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0048 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9952 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6909
|
|||
|
|
|||
|
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 | 42 | | 0.946078 |
|
|||
|
| 1 7 | 2 1 | 43 | | -0.268039 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.059913 |
|
|||
|
| 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | 0.035020 |
|
|||
|
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.082426 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196982
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034614
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 22842
|
|||
|
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= 1.093412
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4305466972 11.7157715990
|
|||
|
2 0.5408906233 14.7183825657
|
|||
|
3 0.8608150531 23.4239691448
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -195.549889369639715
|
|||
|
@@ 7 2 -195.439545443600451
|
|||
|
@@ 7 3 -195.119621013737572
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.7158 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0986 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2318 % / 0.6695 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4854
|
|||
|
|
|||
|
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 | 42 | | 0.974112 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.024682 |
|
|||
|
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.032537 |
|
|||
|
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.038806 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9757
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199097
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018988
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7184 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7373 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3208 % / 0.9418 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8430
|
|||
|
|
|||
|
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 | 43 | | 0.973638 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | 0.023924 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | 0.026439 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | 0.031229 |
|
|||
|
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.031085 |
|
|||
|
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.040376 |
|
|||
|
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.045484 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9772
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198733
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022474
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4240 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4630 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 7.5004 % / 92.0367 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0682
|
|||
|
|
|||
|
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 | 42 | | 0.039841 |
|
|||
|
| 1 7 | 2 1 | 43 | | 0.051825 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | 0.332167 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.268946 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.373947 |
|
|||
|
| 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | 0.790535 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013608
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199536
|
|||
|
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= 0.860815
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.430159 11.705211
|
|||
|
2 0.540531 14.708586
|
|||
|
3 0.876677 23.855593
|
|||
|
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= 0.876677
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.430198 11.706287
|
|||
|
2 0.540551 14.709151
|
|||
|
3 0.875682 23.828511
|
|||
|
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= 0.875682
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.430196 11.706218
|
|||
|
2 0.540548 14.709060
|
|||
|
3 0.875744 23.830219
|
|||
|
|
|||
|
Converged root to diff. -0.000063 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -195.104691595664860
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.7062 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1116 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2286 % / 0.6598 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5623
|
|||
|
|
|||
|
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 | 42 | | 0.974100 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.024284 |
|
|||
|
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.032132 |
|
|||
|
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.038370 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9757
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199110
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018851
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7091 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7759 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3089 % / 0.9151 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9830
|
|||
|
|
|||
|
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 | 43 | | 0.973717 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | 0.022917 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | 0.024935 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | 0.029718 |
|
|||
|
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.030612 |
|
|||
|
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.039869 |
|
|||
|
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.044957 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9771
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198772
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022128
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.8302 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3907 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 8.4607 % / 91.1487 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0626
|
|||
|
|
|||
|
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 | 42 | | 0.036522 |
|
|||
|
| 1 7 | 2 1 | 43 | | 0.046674 |
|
|||
|
| 3 5 | 1 1 | 32 | | 0.013244 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | 0.347693 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.285605 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.353523 |
|
|||
|
| 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | 0.786960 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9749
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012501
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199609
|
|||
|
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= 0.540548
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.429737 11.693737
|
|||
|
2 0.540120 14.697413
|
|||
|
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= 0.540120
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.429736 11.693713
|
|||
|
2 0.540119 14.697381
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -195.440317226489043
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6937 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1265 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2249 % / 0.6486 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6528
|
|||
|
|
|||
|
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 | 42 | | 0.974078 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.023834 |
|
|||
|
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.031654 |
|
|||
|
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.037863 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199125
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018692
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6974 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8205 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2957 % / 0.8838 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1533
|
|||
|
|
|||
|
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 | 43 | | 0.973804 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | 0.021722 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | 0.023300 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | 0.027988 |
|
|||
|
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.030008 |
|
|||
|
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.039231 |
|
|||
|
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.044300 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9770
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198817
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021721
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.429736
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.429613 11.690364
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.429613
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.429613 11.690357
|
|||
|
|
|||
|
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 -195.550823330182652
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6904 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1309 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2238 % / 0.6453 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6801
|
|||
|
|
|||
|
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 | 42 | | 0.974095 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.023702 |
|
|||
|
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.031513 |
|
|||
|
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.037713 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199129
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018645
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 10938
|
|||
|
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= 1.166463
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4201969789 11.4341414378
|
|||
|
2 0.4255568918 11.5799920859
|
|||
|
3 0.9246963429 25.1622674629
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -195.560239087943415
|
|||
|
@@ 8 2 -195.554879175084977
|
|||
|
@@ 8 3 -195.055739724029337
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4341 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7771 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2229 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4798
|
|||
|
|
|||
|
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 | 31 | | 0.695023 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.695023 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.065091 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.055744 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.055744 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.065091 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9904
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196751
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035905
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5800 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9479 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0521 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6360
|
|||
|
|
|||
|
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 | 31 | | 0.695563 |
|
|||
|
| 3 6 | 1 1 | 24 | | -0.695564 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.065406 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.052106 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.052106 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.065406 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196924
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034940
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.1623 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0074 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9926 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0086
|
|||
|
|
|||
|
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 | 31 | | -0.004224 |
|
|||
|
| 2 7 | 2 1 | 32 | | 0.003181 |
|
|||
|
| 2 7 | 3 1 | 33 | | -0.002705 |
|
|||
|
| 3 6 | 1 1 | 24 | | -0.004223 |
|
|||
|
| 3 6 | 2 1 | 25 | | 0.003181 |
|
|||
|
| 3 6 | 3 1 | 26 | | -0.002705 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.626517 |
|
|||
|
| 1 8 6 6 | 3 3 1 1 | 41 40 | 4700 | -0.299290 |
|
|||
|
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | 0.626576 |
|
|||
|
| 3 5 5 6 | 7 6 1 1 | 38 43 | 7775 | -0.299286 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9820
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199993
|
|||
|
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= 0.924696
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.419740 11.421703
|
|||
|
2 0.425083 11.567104
|
|||
|
3 0.941377 25.616173
|
|||
|
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= 0.941377
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.419767 11.422433
|
|||
|
2 0.425111 11.567856
|
|||
|
3 0.940318 25.587367
|
|||
|
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= 0.940318
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.419765 11.422377
|
|||
|
2 0.425109 11.567798
|
|||
|
3 0.940386 25.589206
|
|||
|
|
|||
|
Converged root to diff. -0.000068 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -195.040050027165847
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4224 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8238 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1762 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5212
|
|||
|
|
|||
|
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 | 31 | | 0.695191 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.695191 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.064368 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.055031 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.055031 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.064368 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9904
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196798
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035644
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5678 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9922 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0078 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6786
|
|||
|
|
|||
|
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 | 31 | | 0.695723 |
|
|||
|
| 3 6 | 1 1 | 24 | | -0.695723 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.064663 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.051399 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.051399 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.064663 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196969
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034686
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.5892 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0067 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9933 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0082
|
|||
|
|
|||
|
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 | 31 | | -0.003733 |
|
|||
|
| 2 7 | 2 1 | 32 | | 0.003228 |
|
|||
|
| 2 7 | 3 1 | 33 | | -0.002690 |
|
|||
|
| 3 6 | 1 1 | 24 | | -0.003733 |
|
|||
|
| 3 6 | 2 1 | 25 | | 0.003228 |
|
|||
|
| 3 6 | 3 1 | 26 | | -0.002690 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.625871 |
|
|||
|
| 1 8 6 6 | 3 3 1 1 | 41 40 | 4700 | -0.299410 |
|
|||
|
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | 0.625943 |
|
|||
|
| 3 5 5 6 | 7 6 1 1 | 38 43 | 7775 | -0.299414 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199993
|
|||
|
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= 0.425109
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.419052 11.402983
|
|||
|
2 0.424370 11.547690
|
|||
|
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= 0.424370
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.419051 11.402956
|
|||
|
2 0.424369 11.547662
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -195.556067301506175
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4030 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9068 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0932 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5972
|
|||
|
|
|||
|
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 | 31 | | 0.695489 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.695489 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.063095 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.053782 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.053782 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.063095 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9905
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196883
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035175
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5477 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0709 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9291 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7567
|
|||
|
|
|||
|
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 | 31 | | 0.696006 |
|
|||
|
| 3 6 | 1 1 | 24 | | -0.696006 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.063361 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.050176 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.050176 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.063361 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197049
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034229
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.419051
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.419044 11.402762
|
|||
|
|
|||
|
Converged root to diff. 0.000007 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -195.561392247174183
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4028 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9068 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0932 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5972
|
|||
|
|
|||
|
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 | 31 | | 0.695489 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.695489 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.063095 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.053782 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.053782 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.063095 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9905
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196883
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035175
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 21839
|
|||
|
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= 1.121387
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4059480934 11.0464095392
|
|||
|
2 0.4281008997 11.6492180612
|
|||
|
3 0.8752852907 23.8177243395
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -195.574487973468109
|
|||
|
@@ 8 2 -195.552335167223248
|
|||
|
@@ 8 3 -195.105150776146189
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0464 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1251 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1907 % / 0.6842 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6440
|
|||
|
|
|||
|
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 | 31 | | 0.703046 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.703046 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.029859 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.026855 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.026855 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.029859 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9959
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199123
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018708
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6492 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0481 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2057 % / 0.7462 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2008
|
|||
|
|
|||
|
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 | 31 | | -0.703078 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.703078 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.029845 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.028583 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.028583 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.029845 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9960
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199046
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019513
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.8177 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0496 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 29.5445 % / 70.4059 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0223
|
|||
|
|
|||
|
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 | 31 | | -0.013661 |
|
|||
|
| 2 7 | 2 1 | 32 | | 0.005025 |
|
|||
|
| 2 7 | 3 1 | 33 | | -0.005455 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.013661 |
|
|||
|
| 3 6 | 2 1 | 25 | | -0.005025 |
|
|||
|
| 3 6 | 3 1 | 26 | | 0.005455 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.537118 |
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.528342 |
|
|||
|
| 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | -0.246590 |
|
|||
|
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.528342 |
|
|||
|
| 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | 0.246590 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9843
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004454
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199950
|
|||
|
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= 0.875285
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.405438 11.032536
|
|||
|
2 0.427627 11.636315
|
|||
|
3 0.892819 24.294834
|
|||
|
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= 0.892819
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.405489 11.033913
|
|||
|
2 0.427677 11.637680
|
|||
|
3 0.891673 24.263645
|
|||
|
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= 0.891673
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.405486 11.033822
|
|||
|
2 0.427674 11.637590
|
|||
|
3 0.891748 24.265695
|
|||
|
|
|||
|
Converged root to diff. -0.000075 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -195.088688162129017
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0338 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1389 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1877 % / 0.6733 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7301
|
|||
|
|
|||
|
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 | 31 | | 0.703095 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.703095 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.029495 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.026483 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.026483 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.029495 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9959
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199137
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018559
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6376 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0637 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2024 % / 0.7339 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2860
|
|||
|
|
|||
|
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 | 31 | | -0.703134 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.703134 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.029466 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.028197 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.028197 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.029466 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9961
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199061
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019353
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.2657 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0432 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 26.1618 % / 73.7950 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0208
|
|||
|
|
|||
|
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 | 31 | | -0.012308 |
|
|||
|
| 2 7 | 2 1 | 32 | | 0.005261 |
|
|||
|
| 2 7 | 3 1 | 33 | | -0.005472 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.012308 |
|
|||
|
| 3 6 | 2 1 | 25 | | -0.005261 |
|
|||
|
| 3 6 | 3 1 | 26 | | 0.005472 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.505189 |
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.540280 |
|
|||
|
| 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | -0.252734 |
|
|||
|
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.540280 |
|
|||
|
| 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | 0.252734 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004155
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199957
|
|||
|
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= 0.427674
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.404741 11.013569
|
|||
|
2 0.426982 11.618780
|
|||
|
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= 0.426982
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.404740 11.013528
|
|||
|
2 0.426981 11.618740
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -195.553455228700471
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0135 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1589 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1836 % / 0.6575 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8578
|
|||
|
|
|||
|
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 | 31 | | 0.703166 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.703166 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.028962 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.025945 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.025945 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.028962 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9959
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199157
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018342
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6187 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0861 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1979 % / 0.7161 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4125
|
|||
|
|
|||
|
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 | 31 | | -0.703214 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.703214 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.028919 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.027632 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.027632 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.028919 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9961
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199084
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019120
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.404740
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.404692 11.012243
|
|||
|
|
|||
|
Converged root to diff. 0.000047 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -195.575743578785392
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0122 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1589 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1836 % / 0.6575 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8578
|
|||
|
|
|||
|
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 | 31 | | 0.703166 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.703166 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.028962 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.025945 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.025945 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.028962 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9959
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199157
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018342
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -195.4947421374
|
|||
|
Total MP2 energy: -195.9690012790
|
|||
|
Total CC2 energy: -195.9705740555
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.8131463 | 22.12684 | 178464.983 | 98.46 |
|
|||
|
| ^1Ag | 2 | 0.9587281 | 26.08832 | 210416.505 | 97.64 |
|
|||
|
| ^1Ag | 3 | 1.3382437 | 36.41546 | 293710.532 | 95.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.7470242 | 20.32756 | 163952.858 | 99.54 |
|
|||
|
| ^3Ag | 2 | 0.7813548 | 21.26175 | 171487.557 | 99.44 |
|
|||
|
| ^3Ag | 3 | 1.2616280 | 34.33064 | 276895.339 | 98.93 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.4010229 | 10.91239 | 88014.352 | 96.93 |
|
|||
|
| ^1B3u | 2 | 1.2696790 | 34.54972 | 278662.333 | 96.87 |
|
|||
|
| ^1B3u | 3 | 1.3378102 | 36.40367 | 293615.398 | 96.43 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.3829348 | 10.42019 | 84044.466 | 99.00 |
|
|||
|
| ^3B3u | 2 | 1.2281900 | 33.42075 | 269556.540 | 99.11 |
|
|||
|
| ^3B3u | 3 | 1.3246876 | 36.04658 | 290735.326 | 98.85 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.4010231 | 10.91239 | 88014.406 | 96.93 |
|
|||
|
| ^1B2u | 2 | 1.2696792 | 34.54973 | 278662.374 | 96.87 |
|
|||
|
| ^1B2u | 3 | 1.3378103 | 36.40367 | 293615.423 | 96.43 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.3829347 | 10.42018 | 84044.451 | 99.00 |
|
|||
|
| ^3B2u | 2 | 1.2281900 | 33.42075 | 269556.552 | 99.11 |
|
|||
|
| ^3B2u | 3 | 1.3246883 | 36.04660 | 290735.481 | 98.85 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.8064213 | 21.94384 | 176989.024 | 98.19 |
|
|||
|
| ^1B1g | 2 | 0.8131458 | 22.12682 | 178464.876 | 97.97 |
|
|||
|
| ^1B1g | 3 | 1.5532596 | 42.26634 | 340901.072 | 0.02 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.7813539 | 21.26172 | 171487.352 | 99.44 |
|
|||
|
| ^3B1g | 2 | 0.8066938 | 21.95125 | 177048.816 | 99.37 |
|
|||
|
| ^3B1g | 3 | 1.5532578 | 42.26630 | 340900.683 | 0.06 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.4172542 | 11.35406 | 91576.708 | 97.75 |
|
|||
|
| ^1B1u | 2 | 0.4503341 | 12.25421 | 98836.914 | 97.49 |
|
|||
|
| ^1B1u | 3 | 1.2980599 | 35.32201 | 284891.209 | 95.70 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.3748873 | 10.20120 | 82278.247 | 99.37 |
|
|||
|
| ^3B1u | 2 | 0.4017837 | 10.93309 | 88181.332 | 99.30 |
|
|||
|
| ^3B1u | 3 | 1.2473485 | 33.94208 | 273761.358 | 98.85 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.4515559 | 12.28746 | 99105.063 | 97.77 |
|
|||
|
| ^1B2g | 2 | 0.5453823 | 14.84061 | 119697.588 | 97.20 |
|
|||
|
| ^1B2g | 3 | 1.3498327 | 36.73082 | 296254.030 | 95.86 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.4272123 | 11.62504 | 93762.268 | 99.29 |
|
|||
|
| ^3B2g | 2 | 0.5365163 | 14.59935 | 117751.707 | 99.11 |
|
|||
|
| ^3B2g | 3 | 1.3285732 | 36.15232 | 291588.108 | 99.26 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.4515559 | 12.28746 | 99105.055 | 97.77 |
|
|||
|
| ^1B3g | 2 | 0.5453822 | 14.84060 | 119697.557 | 97.20 |
|
|||
|
| ^1B3g | 3 | 1.3498325 | 36.73081 | 296253.998 | 95.86 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.4272123 | 11.62504 | 93762.269 | 99.29 |
|
|||
|
| ^3B3g | 2 | 0.5365153 | 14.59932 | 117751.503 | 99.11 |
|
|||
|
| ^3B3g | 3 | 1.3285758 | 36.15239 | 291588.671 | 99.26 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.4172542 | 11.35406 | 91576.712 | 97.75 |
|
|||
|
| ^1Au | 2 | 0.4223028 | 11.49144 | 92684.742 | 97.83 |
|
|||
|
| ^1Au | 3 | 1.6775966 | 45.64973 | 368189.896 | 0.04 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.4017837 | 10.93309 | 88181.333 | 99.30 |
|
|||
|
| ^3Au | 2 | 0.4243158 | 11.54622 | 93126.546 | 99.25 |
|
|||
|
| ^3Au | 3 | 1.6777689 | 45.65441 | 368227.710 | 0.00 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -195.1574277562
|
|||
|
2 ^1Ag -195.0118459070
|
|||
|
3 ^1Ag -194.6323303911
|
|||
|
1 ^3Ag -195.2235498626
|
|||
|
2 ^3Ag -195.1892192461
|
|||
|
3 ^3Ag -194.7089460473
|
|||
|
1 ^1B3u -195.5695511556
|
|||
|
2 ^1B3u -194.7008950302
|
|||
|
3 ^1B3u -194.6327638525
|
|||
|
1 ^3B3u -195.5876392877
|
|||
|
2 ^3B3u -194.7423840780
|
|||
|
3 ^3B3u -194.6458864295
|
|||
|
1 ^1B2u -195.5695509122
|
|||
|
2 ^1B2u -194.7008948475
|
|||
|
3 ^1B2u -194.6327637395
|
|||
|
1 ^3B2u -195.5876393567
|
|||
|
2 ^3B2u -194.7423840215
|
|||
|
3 ^3B2u -194.6458857238
|
|||
|
1 ^1B1g -195.1641527197
|
|||
|
2 ^1B1g -195.1574282425
|
|||
|
3 ^1B1g -194.4173144681
|
|||
|
1 ^3B1g -195.1892201827
|
|||
|
2 ^3B1g -195.1638802842
|
|||
|
3 ^3B1g -194.4173162400
|
|||
|
1 ^1B1u -195.5533198669
|
|||
|
2 ^1B1u -195.5202399362
|
|||
|
3 ^1B1u -194.6725141854
|
|||
|
1 ^3B1u -195.5956867737
|
|||
|
2 ^3B1u -195.5687903391
|
|||
|
3 ^3B1u -194.7232255160
|
|||
|
1 ^1B2g -195.5190181598
|
|||
|
2 ^1B2g -195.4251917115
|
|||
|
3 ^1B2g -194.6207413626
|
|||
|
1 ^3B2g -195.5433617268
|
|||
|
2 ^3B2g -195.4340577964
|
|||
|
3 ^3B2g -194.6420008674
|
|||
|
1 ^1B3g -195.5190181973
|
|||
|
2 ^1B3g -195.4251918497
|
|||
|
3 ^1B3g -194.6207415063
|
|||
|
1 ^3B3g -195.5433617213
|
|||
|
2 ^3B3g -195.4340587245
|
|||
|
3 ^3B3g -194.6419983003
|
|||
|
1 ^1Au -195.5533198511
|
|||
|
2 ^1Au -195.5482712954
|
|||
|
3 ^1Au -194.2929774355
|
|||
|
1 ^3Au -195.5687903379
|
|||
|
2 ^3Au -195.5462582879
|
|||
|
3 ^3Au -194.2928051426
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -195.4947421374
|
|||
|
Total RSTAR energy: -195.9705740555
|
|||
|
Total CCSD energy: -195.9713115294
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.8093269 | 22.02291 | 177626.732 | 97.93 |
|
|||
|
| ^1Ag | 2 | 0.9642053 | 26.23736 | 211618.593 | 97.02 |
|
|||
|
| ^1Ag | 3 | 1.0666736 | 29.02566 | 234107.783 | 1.42 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.7441513 | 20.24939 | 163322.337 | 99.51 |
|
|||
|
| ^3Ag | 2 | 0.7786994 | 21.18949 | 170904.762 | 99.36 |
|
|||
|
| ^3Ag | 3 | 1.1130386 | 30.28732 | 244283.744 | 0.47 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.4071189 | 11.07827 | 89352.272 | 96.93 |
|
|||
|
| ^1B3u | 2 | 1.1124655 | 30.27173 | 244157.958 | 0.03 |
|
|||
|
| ^1B3u | 3 | 1.2109010 | 32.95029 | 265762.053 | 12.19 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.3884948 | 10.57148 | 85264.763 | 99.09 |
|
|||
|
| ^3B3u | 2 | 1.0614947 | 28.88474 | 232971.164 | 0.08 |
|
|||
|
| ^3B3u | 3 | 1.1080504 | 30.15159 | 243188.952 | 1.63 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.4071189 | 11.07827 | 89352.272 | 96.93 |
|
|||
|
| ^1B2u | 2 | 1.1124655 | 30.27173 | 244157.958 | 0.03 |
|
|||
|
| ^1B2u | 3 | 1.2109010 | 32.95029 | 265762.053 | 12.19 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.3884948 | 10.57148 | 85264.763 | 99.09 |
|
|||
|
| ^3B2u | 2 | 1.0614947 | 28.88474 | 232971.164 | 0.08 |
|
|||
|
| ^3B2u | 3 | 1.1080504 | 30.15159 | 243188.952 | 1.63 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.8034599 | 21.86326 | 176339.067 | 97.58 |
|
|||
|
| ^1B1g | 2 | 0.8093270 | 22.02291 | 177626.737 | 97.10 |
|
|||
|
| ^1B1g | 3 | 1.0834198 | 29.48135 | 237783.152 | 0.21 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.7786994 | 21.18949 | 170904.762 | 99.36 |
|
|||
|
| ^3B1g | 2 | 0.8030641 | 21.85249 | 176252.192 | 99.21 |
|
|||
|
| ^3B1g | 3 | 1.0453451 | 28.44529 | 229426.739 | 0.47 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.4174601 | 11.35967 | 91621.903 | 97.43 |
|
|||
|
| ^1B1u | 2 | 0.4511027 | 12.27513 | 99005.600 | 97.22 |
|
|||
|
| ^1B1u | 3 | 1.1906061 | 32.39804 | 261307.837 | 1.64 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.3747758 | 10.19817 | 82253.785 | 99.37 |
|
|||
|
| ^3B1u | 2 | 0.4024139 | 10.95024 | 88319.639 | 99.30 |
|
|||
|
| ^3B1u | 3 | 1.1419829 | 31.07494 | 250636.282 | 0.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.4524371 | 12.31144 | 99298.456 | 97.51 |
|
|||
|
| ^1B2g | 2 | 0.5472403 | 14.89116 | 120105.353 | 96.91 |
|
|||
|
| ^1B2g | 3 | 1.1156821 | 30.35925 | 244863.911 | 0.25 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.4280117 | 11.64679 | 93937.704 | 99.28 |
|
|||
|
| ^3B2g | 2 | 0.5384830 | 14.65287 | 118183.367 | 99.12 |
|
|||
|
| ^3B2g | 3 | 1.0934121 | 29.75326 | 239976.214 | 0.31 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.4524371 | 12.31144 | 99298.456 | 97.51 |
|
|||
|
| ^1B3g | 2 | 0.5472403 | 14.89116 | 120105.353 | 96.91 |
|
|||
|
| ^1B3g | 3 | 1.1156821 | 30.35925 | 244863.911 | 0.25 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.4280117 | 11.64679 | 93937.704 | 99.28 |
|
|||
|
| ^3B3g | 2 | 0.5384830 | 14.65287 | 118183.367 | 99.12 |
|
|||
|
| ^3B3g | 3 | 1.0934121 | 29.75326 | 239976.214 | 0.31 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.4174600 | 11.35966 | 91621.876 | 97.43 |
|
|||
|
| ^1Au | 2 | 0.4225894 | 11.49924 | 92747.648 | 97.57 |
|
|||
|
| ^1Au | 3 | 1.1664633 | 31.74108 | 256009.105 | 0.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.4024138 | 10.95024 | 88319.610 | 99.30 |
|
|||
|
| ^3Au | 2 | 0.4250140 | 11.56522 | 93279.782 | 99.25 |
|
|||
|
| ^3Au | 3 | 1.1213873 | 30.51450 | 246116.070 | 0.02 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -195.1619845832
|
|||
|
2 ^1Ag -195.0071062648
|
|||
|
3 ^1Ag -194.9046379764
|
|||
|
1 ^3Ag -195.2271602028
|
|||
|
2 ^3Ag -195.1926121299
|
|||
|
3 ^3Ag -194.8582728834
|
|||
|
1 ^1B3u -195.5641926184
|
|||
|
2 ^1B3u -194.8588460075
|
|||
|
3 ^1B3u -194.7604105054
|
|||
|
1 ^3B3u -195.5828166821
|
|||
|
2 ^3B3u -194.9098167944
|
|||
|
3 ^3B3u -194.8632611226
|
|||
|
1 ^1B2u -195.5641926183
|
|||
|
2 ^1B2u -194.8588460082
|
|||
|
3 ^1B2u -194.7604105053
|
|||
|
1 ^3B2u -195.5828166821
|
|||
|
2 ^3B2u -194.9098167943
|
|||
|
3 ^3B2u -194.8632611227
|
|||
|
1 ^1B1g -195.1678516127
|
|||
|
2 ^1B1g -195.1619845602
|
|||
|
3 ^1B1g -194.8878917623
|
|||
|
1 ^3B1g -195.1926121318
|
|||
|
2 ^3B1g -195.1682474454
|
|||
|
3 ^3B1g -194.9259663808
|
|||
|
1 ^1B1u -195.5538514196
|
|||
|
2 ^1B1u -195.5202088208
|
|||
|
3 ^1B1u -194.7807054082
|
|||
|
1 ^3B1u -195.5965357073
|
|||
|
2 ^3B1u -195.5688976424
|
|||
|
3 ^3B1u -194.8293285902
|
|||
|
1 ^1B2g -195.5188744718
|
|||
|
2 ^1B2g -195.4240712688
|
|||
|
3 ^1B2g -194.8556294487
|
|||
|
1 ^3B2g -195.5432998512
|
|||
|
2 ^3B2g -195.4328284825
|
|||
|
3 ^3B2g -194.8778994357
|
|||
|
1 ^1B3g -195.5188744719
|
|||
|
2 ^1B3g -195.4240712687
|
|||
|
3 ^1B3g -194.8556294489
|
|||
|
1 ^3B3g -195.5432998538
|
|||
|
2 ^3B3g -195.4328284851
|
|||
|
3 ^3B3g -194.8778994342
|
|||
|
1 ^1Au -195.5538515405
|
|||
|
2 ^1Au -195.5487221479
|
|||
|
3 ^1Au -194.8048482097
|
|||
|
1 ^3Au -195.5688977720
|
|||
|
2 ^3Au -195.5462975662
|
|||
|
3 ^3Au -194.8499241945
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -195.4947421374
|
|||
|
Total RSTAR energy: -195.9713115294
|
|||
|
Total CC3 energy: -195.9804360669
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.8078058 | 21.98151 | 177292.884 | 96.52 |
|
|||
|
| ^1Ag | 2 | 0.8802844 | 23.95376 | 193200.092 | 0.85 |
|
|||
|
| ^1Ag | 3 | 0.8953188 | 24.36286 | 196499.766 | 3.42 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.7459331 | 20.29787 | 163713.386 | 99.34 |
|
|||
|
| ^3Ag | 2 | 0.7790854 | 21.19999 | 170989.485 | 99.04 |
|
|||
|
| ^3Ag | 3 | 0.8999345 | 24.48846 | 197512.788 | 2.17 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.4090363 | 11.13044 | 89773.092 | 96.07 |
|
|||
|
| ^1B3u | 2 | 0.9025346 | 24.55922 | 198083.450 | 0.02 |
|
|||
|
| ^1B3u | 3 | 1.0165364 | 27.66136 | 223103.959 | 0.83 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.3911063 | 10.64254 | 85837.919 | 98.82 |
|
|||
|
| ^3B3u | 2 | 0.8693066 | 23.65504 | 190790.738 | 0.03 |
|
|||
|
| ^3B3u | 3 | 0.9094849 | 24.74834 | 199608.858 | 0.40 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.4090363 | 11.13044 | 89773.092 | 96.07 |
|
|||
|
| ^1B2u | 2 | 0.9025346 | 24.55922 | 198083.450 | 0.02 |
|
|||
|
| ^1B2u | 3 | 1.0165364 | 27.66136 | 223103.960 | 0.83 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.3911063 | 10.64254 | 85837.919 | 98.82 |
|
|||
|
| ^3B2u | 2 | 0.8693066 | 23.65504 | 190790.738 | 0.03 |
|
|||
|
| ^3B2u | 3 | 0.9094849 | 24.74834 | 199608.858 | 0.40 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.8032451 | 21.85741 | 176291.924 | 96.30 |
|
|||
|
| ^1B1g | 2 | 0.8078051 | 21.98150 | 177292.728 | 94.60 |
|
|||
|
| ^1B1g | 3 | 0.8953190 | 24.36287 | 196499.810 | 1.86 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.7790656 | 21.19945 | 170985.123 | 99.03 |
|
|||
|
| ^3B1g | 2 | 0.8016151 | 21.81306 | 175934.171 | 98.10 |
|
|||
|
| ^3B1g | 3 | 0.8525689 | 23.19958 | 187117.249 | 12.27 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.4190475 | 11.40286 | 91970.292 | 96.91 |
|
|||
|
| ^1B1u | 2 | 0.4522687 | 12.30686 | 99261.507 | 96.59 |
|
|||
|
| ^1B1u | 3 | 0.9403865 | 25.58922 | 206390.982 | 0.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.3775666 | 10.27411 | 82866.294 | 99.25 |
|
|||
|
| ^3B1u | 2 | 0.4047109 | 11.01274 | 88823.766 | 99.16 |
|
|||
|
| ^3B1u | 3 | 0.9219038 | 25.08628 | 202334.487 | 0.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.4535653 | 12.34214 | 99546.086 | 97.00 |
|
|||
|
| ^1B2g | 2 | 0.5479801 | 14.91130 | 120267.727 | 95.91 |
|
|||
|
| ^1B2g | 3 | 0.8940557 | 24.32849 | 196222.537 | 0.05 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.4296127 | 11.69036 | 94289.096 | 99.13 |
|
|||
|
| ^3B2g | 2 | 0.5401188 | 14.69738 | 118542.382 | 98.82 |
|
|||
|
| ^3B2g | 3 | 0.8757445 | 23.83022 | 192203.693 | 0.39 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.4535653 | 12.34214 | 99546.086 | 97.00 |
|
|||
|
| ^1B3g | 2 | 0.5479801 | 14.91130 | 120267.727 | 95.91 |
|
|||
|
| ^1B3g | 3 | 0.8940557 | 24.32849 | 196222.537 | 0.05 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.4296127 | 11.69036 | 94289.096 | 99.13 |
|
|||
|
| ^3B3g | 2 | 0.5401188 | 14.69738 | 118542.382 | 98.82 |
|
|||
|
| ^3B3g | 3 | 0.8757445 | 23.83022 | 192203.693 | 0.39 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.4190438 | 11.40276 | 91969.487 | 96.91 |
|
|||
|
| ^1Au | 2 | 0.4243688 | 11.54766 | 93138.177 | 97.07 |
|
|||
|
| ^1Au | 3 | 0.9403860 | 25.58921 | 206390.878 | 0.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.4046925 | 11.01224 | 88819.734 | 99.16 |
|
|||
|
| ^3Au | 2 | 0.4269808 | 11.61874 | 93711.461 | 99.09 |
|
|||
|
| ^3Au | 3 | 0.8917479 | 24.26569 | 195716.041 | 0.04 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -195.1726302403
|
|||
|
2 ^1Ag -195.1001516705
|
|||
|
3 ^1Ag -195.0851172454
|
|||
|
1 ^3Ag -195.2345029873
|
|||
|
2 ^3Ag -195.2013506400
|
|||
|
3 ^3Ag -195.0805015775
|
|||
|
1 ^1B3u -195.5713997592
|
|||
|
2 ^1B3u -195.0779014522
|
|||
|
3 ^1B3u -194.9638996224
|
|||
|
1 ^3B3u -195.5893297282
|
|||
|
2 ^3B3u -195.1111294937
|
|||
|
3 ^3B3u -195.0709511808
|
|||
|
1 ^1B2u -195.5713997592
|
|||
|
2 ^1B2u -195.0779014522
|
|||
|
3 ^1B2u -194.9638996203
|
|||
|
1 ^3B2u -195.5893297282
|
|||
|
2 ^3B2u -195.1111294937
|
|||
|
3 ^3B2u -195.0709511807
|
|||
|
1 ^1B1g -195.1771909514
|
|||
|
2 ^1B1g -195.1726309523
|
|||
|
3 ^1B1g -195.0851170471
|
|||
|
1 ^3B1g -195.2013705151
|
|||
|
2 ^3B1g -195.1788209922
|
|||
|
3 ^3B1g -195.1278671416
|
|||
|
1 ^1B1u -195.5613885785
|
|||
|
2 ^1B1u -195.5281673575
|
|||
|
3 ^1B1u -195.0400495505
|
|||
|
1 ^3B1u -195.6028694457
|
|||
|
2 ^3B1u -195.5757252071
|
|||
|
3 ^3B1u -195.0585323031
|
|||
|
1 ^1B2g -195.5268707210
|
|||
|
2 ^1B2g -195.4324559781
|
|||
|
3 ^1B2g -195.0863803936
|
|||
|
1 ^3B2g -195.5508233302
|
|||
|
2 ^3B2g -195.4403172265
|
|||
|
3 ^3B2g -195.1046915957
|
|||
|
1 ^1B3g -195.5268707210
|
|||
|
2 ^1B3g -195.4324559781
|
|||
|
3 ^1B3g -195.0863803937
|
|||
|
1 ^3B3g -195.5508233302
|
|||
|
2 ^3B3g -195.4403172265
|
|||
|
3 ^3B3g -195.1046915957
|
|||
|
1 ^1Au -195.5613922472
|
|||
|
2 ^1Au -195.5560673015
|
|||
|
3 ^1Au -195.0400500272
|
|||
|
1 ^3Au -195.5757435788
|
|||
|
2 ^3Au -195.5534552287
|
|||
|
3 ^3Au -195.0886881621
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 12427.371 3602.487
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 12:21:09 2019
|
|||
|
Host name : nazare090.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 3 hours 27 minutes 8 seconds
|
|||
|
Total wall time used in DALTON: 1 hour 0 minutes 3 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 12:21:09 2019
|
|||
|
Host name : nazare090.cluster
|