15584 lines
609 KiB
Plaintext
15584 lines
609 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 10:02:57 2019
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Host name : nazare020.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/DZ-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-pVDZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 2.900
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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-pVDZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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9 : 0.00000000 0.00000000 1.45000000 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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* 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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Isotopic Masses
|
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|
---------------
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|
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F _1 18.998403
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F _2 18.998403
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|
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Total mass: 37.996806 amu
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Natural abundance: 100.000 %
|
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|
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Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
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|
|
|||
|
Atoms and basis sets
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of atom types : 1
|
|||
|
Total number of atoms: 2
|
|||
|
|
|||
|
Basis set used is "cc-pVDZ" from the basis set library.
|
|||
|
|
|||
|
label atoms charge prim cont basis
|
|||
|
----------------------------------------------------------------------
|
|||
|
F 2 9.0000 27 15 [9s4p1d|3s2p1d]
|
|||
|
----------------------------------------------------------------------
|
|||
|
total: 2 18.0000 54 30
|
|||
|
----------------------------------------------------------------------
|
|||
|
Cartesian basis used.
|
|||
|
(Note that d, f, ... atomic GTOs are not all normalized.)
|
|||
|
|
|||
|
Threshold for neglecting AO integrals: 1.00D-12
|
|||
|
|
|||
|
|
|||
|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.4500000000
|
|||
|
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4500000000
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
|||
|
|
|||
|
Symmetry Ag ( 1)
|
|||
|
|
|||
|
1 F z [ 3 - 6 ]/2
|
|||
|
|
|||
|
Symmetry B3u ( 2)
|
|||
|
|
|||
|
2 F x [ 1 + 4 ]/2
|
|||
|
|
|||
|
Symmetry B2u ( 3)
|
|||
|
|
|||
|
3 F y [ 2 + 5 ]/2
|
|||
|
|
|||
|
Symmetry B1u ( 5)
|
|||
|
|
|||
|
4 F z [ 3 + 6 ]/2
|
|||
|
|
|||
|
Symmetry B2g ( 6)
|
|||
|
|
|||
|
5 F x [ 1 - 4 ]/2
|
|||
|
|
|||
|
Symmetry B3g ( 7)
|
|||
|
|
|||
|
6 F y [ 2 - 5 ]/2
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
F _1 F _2
|
|||
|
------ ------
|
|||
|
F _1: 0.000000
|
|||
|
F _2: 1.534614 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
|
|||
|
between atoms 2 and 1, "F _2" and "F _1".
|
|||
|
|
|||
|
Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: F _2 F _1 1.534614
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 22.370998 0.000000 1.000000 0.000000
|
|||
|
IC 22.370998 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 22590.81 MHz ( 0.753548 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 27.931034482759 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
|
|||
|
|
|||
|
|
|||
|
Symmetry Ag ( 1)
|
|||
|
|
|||
|
1 F s 1 + 2
|
|||
|
2 F s 3 + 4
|
|||
|
3 F s 5 + 6
|
|||
|
4 F pz 11 - 12
|
|||
|
5 F pz 17 - 18
|
|||
|
6 F dxx 19 + 20
|
|||
|
7 F dyy 25 + 26
|
|||
|
8 F dzz 29 + 30
|
|||
|
|
|||
|
|
|||
|
Symmetry B3u( 2)
|
|||
|
|
|||
|
9 F px 7 + 8
|
|||
|
10 F px 13 + 14
|
|||
|
11 F dxz 23 - 24
|
|||
|
|
|||
|
|
|||
|
Symmetry B2u( 3)
|
|||
|
|
|||
|
12 F py 9 + 10
|
|||
|
13 F py 15 + 16
|
|||
|
14 F dyz 27 - 28
|
|||
|
|
|||
|
|
|||
|
Symmetry B1g( 4)
|
|||
|
|
|||
|
15 F dxy 21 + 22
|
|||
|
|
|||
|
|
|||
|
Symmetry B1u( 5)
|
|||
|
|
|||
|
16 F s 1 - 2
|
|||
|
17 F s 3 - 4
|
|||
|
18 F s 5 - 6
|
|||
|
19 F pz 11 + 12
|
|||
|
20 F pz 17 + 18
|
|||
|
21 F dxx 19 - 20
|
|||
|
22 F dyy 25 - 26
|
|||
|
23 F dzz 29 - 30
|
|||
|
|
|||
|
|
|||
|
Symmetry B2g( 6)
|
|||
|
|
|||
|
24 F px 7 - 8
|
|||
|
25 F px 13 - 14
|
|||
|
26 F dxz 23 + 24
|
|||
|
|
|||
|
|
|||
|
Symmetry B3g( 7)
|
|||
|
|
|||
|
27 F py 9 - 10
|
|||
|
28 F py 15 - 16
|
|||
|
29 F dyz 27 + 28
|
|||
|
|
|||
|
|
|||
|
Symmetry Au ( 8)
|
|||
|
|
|||
|
30 F dxy 21 - 22
|
|||
|
|
|||
|
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: 15467 ( 14.3% )
|
|||
|
HERMIT - Megabytes written: 0.179
|
|||
|
|
|||
|
Total CPU time used in HERMIT: 0.05 seconds
|
|||
|
Total wall time used in HERMIT: 0.02 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
|
|||
|
-26.384764 -1.733175 -0.796794
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 2
|
|||
|
-0.786131
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 3
|
|||
|
-0.786131
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 5
|
|||
|
-26.383930 -1.480025 -0.591711
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 6
|
|||
|
-0.673869
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 7
|
|||
|
-0.673869
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 10:02:57 2019
|
|||
|
Host name : nazare020.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 30 | 8 3 3 1 8 3 3 1
|
|||
|
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
|
|||
|
|
|||
|
** 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 -198.605310544 1.38D+00 -1.99D+02 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 2.005074
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -198.663509704 2.55D-01 -5.82D-02 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 2.001188
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -198.666578466 6.79D-02 -3.07D-03 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 2.002691
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -198.666921442 2.18D-02 -3.43D-04 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 2.002095
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -198.666948107 3.24D-03 -2.67D-05 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 2.002271
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -198.666948637 1.71D-04 -5.30D-07 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 2.002250
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -198.666948638 1.74D-05 -1.60D-09 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 2.002251
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -198.666948638 1.85D-06 -1.99D-11 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 2.002251
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -198.666948638 2.68D-07 -2.27D-13 3 1 1 0 2 1 1 0
|
|||
|
|
|||
|
@ *** DIIS converged in 9 iterations !
|
|||
|
@ Converged SCF energy, gradient: -198.666948638444 2.68D-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 -26.44345754 -1.71572824 -0.70041035 1.49318182 1.68662493
|
|||
|
3.57894016 3.89382913 7.59224205
|
|||
|
|
|||
|
2 B3u -0.78476643 1.29279292 3.77803630
|
|||
|
|
|||
|
3 B2u -0.78476643 1.29279292 3.77803630
|
|||
|
|
|||
|
4 B1g 3.89382913
|
|||
|
|
|||
|
5 B1u -26.44326966 -1.52662354 0.01447429 1.37181123 2.12584736
|
|||
|
3.91566044 4.67819446 7.86410292
|
|||
|
|
|||
|
6 B2g -0.68181551 1.49633000 4.03516272
|
|||
|
|
|||
|
7 B3g -0.68181551 1.49633000 4.03516272
|
|||
|
|
|||
|
8 Au 3.91566044
|
|||
|
|
|||
|
E(LUMO) : 0.01447429 au (symmetry 5)
|
|||
|
- E(HOMO) : -0.68181551 au (symmetry 6)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.69628980 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.027 0.007
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -198.666948638444
|
|||
|
@ Nuclear repulsion: 27.931034482759
|
|||
|
@ Electronic energy: -226.597983121203
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000267627
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 10:02:57 2019
|
|||
|
Host name : nazare020.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 0.7073 -0.0011 0.0080 -0.3286 0.1730 -0.0026 -0.0000
|
|||
|
2 F :s 0.0016 0.6767 0.1619 -1.4581 0.8260 0.0542 -0.0000
|
|||
|
3 F :s -0.0000 -0.0150 0.0157 1.8915 -0.8590 0.0551 -0.0000
|
|||
|
4 F :pz -0.0008 -0.0659 0.6295 -0.4490 -0.9336 -0.0428 -0.0000
|
|||
|
5 F :pz 0.0005 0.0043 0.0191 0.5867 0.9818 -0.0053 0.0000
|
|||
|
6 F :dxx -0.0004 -0.0021 0.0039 -0.0853 0.0315 0.1754 -0.3534
|
|||
|
7 F :dyy -0.0004 -0.0021 0.0039 -0.0853 0.0315 0.1754 0.3534
|
|||
|
8 F :dzz -0.0006 0.0037 -0.0126 -0.0764 0.0549 -0.4248 0.0000
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :s 0.3900
|
|||
|
2 F :s 2.8558
|
|||
|
3 F :s -0.8835
|
|||
|
4 F :pz 0.0463
|
|||
|
5 F :pz -0.0267
|
|||
|
6 F :dxx -0.5761
|
|||
|
7 F :dyy -0.5761
|
|||
|
8 F :dzz -0.5589
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B3u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 F :px 0.6875 -0.9404 -0.0425
|
|||
|
2 F :px -0.0081 1.0888 0.0802
|
|||
|
3 F :dxz -0.0075 -0.0168 0.7035
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 F :py 0.6875 -0.9404 -0.0425
|
|||
|
2 F :py -0.0081 1.0888 0.0802
|
|||
|
3 F :dyz -0.0075 -0.0168 0.7035
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (B1g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1
|
|||
|
1 F :dxy 0.7067
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 5 (B1u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :s 0.7074 0.0025 -0.0034 -0.1191 0.4663 -0.0000 0.1999
|
|||
|
2 F :s 0.0019 0.7343 -0.1848 -0.6216 1.8320 -0.0000 0.7925
|
|||
|
3 F :s -0.0010 0.0053 -0.0835 0.5129 -2.8708 0.0000 -1.1812
|
|||
|
4 F :pz -0.0007 0.0669 0.7214 -0.8516 -0.3712 0.0000 -0.1663
|
|||
|
5 F :pz 0.0010 -0.0139 0.1719 1.3226 1.1088 -0.0000 0.6341
|
|||
|
6 F :dxx -0.0003 -0.0003 -0.0015 -0.0322 0.0695 0.3537 0.2202
|
|||
|
7 F :dyy -0.0003 -0.0003 -0.0015 -0.0322 0.0695 -0.3537 0.2202
|
|||
|
8 F :dzz -0.0006 -0.0026 0.0047 -0.0267 0.1617 -0.0000 -0.4261
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :s 0.3068
|
|||
|
2 F :s 2.6065
|
|||
|
3 F :s -0.2610
|
|||
|
4 F :pz 0.0606
|
|||
|
5 F :pz -0.3460
|
|||
|
6 F :dxx -0.6223
|
|||
|
7 F :dyy -0.6223
|
|||
|
8 F :dzz -0.5363
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 6 (B2g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 F :px 0.7385 -0.9262 0.0811
|
|||
|
2 F :px -0.0023 1.2948 -0.1453
|
|||
|
3 F :dxz -0.0006 0.0309 0.7131
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 7 (B3g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 F :py 0.7385 -0.9262 0.0811
|
|||
|
2 F :py -0.0023 1.2948 -0.1453
|
|||
|
3 F :dyz -0.0006 0.0309 0.7131
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 8 (Au )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1
|
|||
|
1 F :dxy 0.7075
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.05 seconds
|
|||
|
Total wall time used in SIRIUS : 0.01 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 10:02:57 2019
|
|||
|
Host name : nazare020.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
I am freezing!
|
|||
|
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4435
|
|||
|
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.4433
|
|||
|
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 : 24
|
|||
|
Number of t2 amplitudes : 1517
|
|||
|
Total number of amplitudes in ccsd : 1541
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -199.0792814977064324
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -199.0793219889940247
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -199.0855469623720637
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -199.0868170083885218
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -199.0868122998118395
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -199.0868154026624097
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -199.0868160066134749
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -199.0868162053939159
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -199.0868161437338699
|
|||
|
Iter. 9: Coupled cluster CC2 energy : -199.0868161414021813
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -199.086816141402
|
|||
|
Final 2-norm of the CC vector function: 3.39493678D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.6669486384
|
|||
|
|
|||
|
Total MP2 energy: -199.0792814977
|
|||
|
|
|||
|
Total CC2 energy: -199.0868161414
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 1541
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.415
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.619
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.798
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.9642984475 26.2398955485
|
|||
|
2 1.3857311132 37.7076617330
|
|||
|
3 1.3912605299 37.8581248158
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.122517693881804
|
|||
|
@@ 1 2 -197.701085028203266
|
|||
|
@@ 1 3 -197.695555611483599
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.2399 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.1359 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.8641 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7256
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | 0.933374 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 2 1 | 7 1 | 768 | 0.194339 |
|
|||
|
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.228820 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9805
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187761
|
|||
|
|
|||
|
Printed all double excitations greater than 0.068889
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.7077 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 18.2351 %
|
|||
|
|
|||
|
Double Excitation Contribution : 81.7649 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4722
|
|||
|
|
|||
|
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 | 7 | | 0.329937 |
|
|||
|
| 2 2 | 1 1 | 11 | | -0.120945 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.120945 |
|
|||
|
| 5 5 | 1 1 | 15 | | -0.201821 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.465886 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.465886 |
|
|||
|
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.606693 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9905
|
|||
|
|
|||
|
Printed all single excitations greater than 0.085405
|
|||
|
|
|||
|
Printed all double excitations greater than 0.180848
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.8581 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.1114 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.8886 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1060
|
|||
|
|
|||
|
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 | 21 | | 0.073957 |
|
|||
|
| 7 7 | 1 1 | 23 | | -0.073957 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.702958 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.702958 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9996
|
|||
|
|
|||
|
Printed all single excitations greater than 0.021084
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198886
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3058
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 15
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 13
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 11
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8763192349 23.8458593911
|
|||
|
2 1.3570299539 36.9266634611
|
|||
|
3 1.4279473911 38.8564250903
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.210496906515687
|
|||
|
@@ 1 2 -197.729786187460604
|
|||
|
@@ 1 3 -197.658868750323137
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.8459 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7940 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2255 % / 0.9805 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0510
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | 0.986901 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.058971 |
|
|||
|
| 1 5 5 1 | 2 1 1 2 | 18 7 | (-) 906 | -0.023361 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9889
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198790
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021963
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.9267 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2932 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2721 % / 0.4348 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.8524
|
|||
|
|
|||
|
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 | 11 | | 0.618986 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.618986 |
|
|||
|
| 6 6 | 1 1 | 21 | | 0.313598 |
|
|||
|
| 7 7 | 1 1 | 23 | | 0.313598 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.028985 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | -0.028985 |
|
|||
|
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.037601 |
|
|||
|
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.037601 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | -0.017520 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199292
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016815
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.8564 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4872 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6094 % / 0.9034 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0686
|
|||
|
|
|||
|
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 | 11 | | 0.674244 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.674244 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.045448 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.045448 |
|
|||
|
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.050714 |
|
|||
|
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.050714 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 24 22 | (-) 1044 | -0.026569 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9587
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198481
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024599
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1368
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 13
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.791
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1279743087 3.4823580836
|
|||
|
2 1.4308163214 38.9344926542
|
|||
|
3 1.5020309239 40.8723405666
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -198.958841832683362
|
|||
|
@@ 2 2 -197.655999820050766
|
|||
|
@@ 2 3 -197.584785217461274
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.4824 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8652 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1348 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2983
|
|||
|
|
|||
|
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 | 13 | | 0.970864 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.047234 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.178486 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194798
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045320
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.9345 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.5515 %
|
|||
|
|
|||
|
Double Excitation Contribution : 13.4485 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5369
|
|||
|
|
|||
|
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 | 14 | | 0.919244 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.271973 |
|
|||
|
| 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.134741 |
|
|||
|
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | -0.113961 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9747
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186066
|
|||
|
|
|||
|
Printed all double excitations greater than 0.073344
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.8723 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 25.3120 %
|
|||
|
|
|||
|
Double Excitation Contribution : 74.6880 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5822
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 6 | | 0.363424 |
|
|||
|
| 5 6 | 1 1 | 13 | | -0.170712 |
|
|||
|
| 5 6 | 2 1 | 14 | | -0.278097 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.850960 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9812
|
|||
|
|
|||
|
Printed all single excitations greater than 0.100622
|
|||
|
|
|||
|
Printed all double excitations greater than 0.172844
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2717
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 13
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.0836267318 2.2755991305
|
|||
|
2 1.4013321677 38.1321880208
|
|||
|
3 1.4817905672 40.3215724423
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -199.003189409557223
|
|||
|
@@ 2 2 -197.685483973711911
|
|||
|
@@ 2 3 -197.605025574219013
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.2756 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7081 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2517 % / 1.0401 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7412
|
|||
|
|
|||
|
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 | 13 | | 0.989236 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.027581 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.074423 |
|
|||
|
| 1 1 6 5 | 2 3 1 1 | 15 19 | (-) 1022 | -0.023533 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9927
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198704
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022732
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.1322 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4853 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7129 % / 2.8018 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2395
|
|||
|
|
|||
|
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 | 14 | | 0.949053 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.123243 |
|
|||
|
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.061437 |
|
|||
|
| 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.060611 |
|
|||
|
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | 0.048433 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9621
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196454
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037495
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.3216 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 55.7766 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5258 % / 43.6976 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.1231
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 6 | | -0.602380 |
|
|||
|
| 5 6 | 1 1 | 13 | | 0.207996 |
|
|||
|
| 5 6 | 2 1 | 14 | | 0.353398 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.653639 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9789
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.149367
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.133001
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1368
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 14
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.816
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1279743087 3.4823580836
|
|||
|
2 1.4308163214 38.9344926542
|
|||
|
3 1.5020309239 40.8723405666
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -198.958841832683362
|
|||
|
@@ 3 2 -197.655999820050766
|
|||
|
@@ 3 3 -197.584785217461274
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.4824 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8652 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1348 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2983
|
|||
|
|
|||
|
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 | 14 | | 0.970864 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.178486 |
|
|||
|
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.047234 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194798
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045320
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.9345 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.5515 %
|
|||
|
|
|||
|
Double Excitation Contribution : 13.4485 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5369
|
|||
|
|
|||
|
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 | 15 | | 0.919244 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.134741 |
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.271973 |
|
|||
|
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | -0.113961 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9747
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186066
|
|||
|
|
|||
|
Printed all double excitations greater than 0.073344
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.8723 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 25.3120 %
|
|||
|
|
|||
|
Double Excitation Contribution : 74.6880 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5822
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 7 | | 0.363424 |
|
|||
|
| 5 7 | 1 1 | 14 | | -0.170712 |
|
|||
|
| 5 7 | 2 1 | 15 | | -0.278097 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.850960 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9812
|
|||
|
|
|||
|
Printed all single excitations greater than 0.100622
|
|||
|
|
|||
|
Printed all double excitations greater than 0.172844
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2717
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 14
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.0836267318 2.2755991305
|
|||
|
2 1.4013321677 38.1321880208
|
|||
|
3 1.4817905672 40.3215724423
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -199.003189409557223
|
|||
|
@@ 3 2 -197.685483973711911
|
|||
|
@@ 3 3 -197.605025574219013
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.2756 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7081 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2517 % / 1.0401 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7412
|
|||
|
|
|||
|
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 | 14 | | 0.989236 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.074423 |
|
|||
|
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.027581 |
|
|||
|
| 7 1 1 5 | 2 5 1 1 | 2 21 | (-) 1047 | -0.023533 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9927
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198704
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022732
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.1322 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4853 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7129 % / 2.8018 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2395
|
|||
|
|
|||
|
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 | 15 | | 0.949053 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.061437 |
|
|||
|
| 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.060611 |
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.123243 |
|
|||
|
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | 0.048433 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9621
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196454
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037495
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.3216 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 55.7766 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5258 % / 43.6976 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.1231
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 7 | | -0.602380 |
|
|||
|
| 5 7 | 1 1 | 14 | | 0.207996 |
|
|||
|
| 5 7 | 2 1 | 15 | | 0.353398 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.653639 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9789
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.149367
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.133001
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1272
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.271
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.736
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.3912604212 37.8581218587
|
|||
|
2 1.4675770305 39.9348024354
|
|||
|
3 1.4737470954 40.1026984412
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -197.695555720155653
|
|||
|
@@ 4 2 -197.619239110873423
|
|||
|
@@ 4 3 -197.613069046004028
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.8581 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5590 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.4410 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0750
|
|||
|
|
|||
|
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 | 10 | | 0.052453 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.052454 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.997046 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9998
|
|||
|
|
|||
|
Printed all single excitations greater than 0.014954
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199440
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.9348 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.8106 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.1894 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8932
|
|||
|
|
|||
|
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 | 5 | | -0.684253 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.684208 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.072820 |
|
|||
|
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.072823 |
|
|||
|
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.130087 |
|
|||
|
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.130093 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9904
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193712
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049757
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.1027 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7290 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2710 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3302
|
|||
|
|
|||
|
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 | 5 | | 0.676737 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.676510 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.108641 |
|
|||
|
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.081382 |
|
|||
|
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.081402 |
|
|||
|
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.137559 |
|
|||
|
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.137591 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191550
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057519
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2533
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.3912198062 37.8570166674
|
|||
|
2 1.4279488263 38.8564641436
|
|||
|
3 1.4667216566 39.9115265258
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -197.695596335188242
|
|||
|
@@ 4 2 -197.658867315138423
|
|||
|
@@ 4 3 -197.620094484839285
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.8570 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.3965 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0188 % / 97.5847 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1567
|
|||
|
|
|||
|
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 | 10 | | -0.107741 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.107741 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.987717 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9994
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.030962
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197589
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.8565 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4871 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6095 % / 0.9034 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0683
|
|||
|
|
|||
|
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 | 5 | | 0.674245 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.674252 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.045451 |
|
|||
|
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.045450 |
|
|||
|
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.050715 |
|
|||
|
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.050712 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9584
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198481
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024600
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.9115 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9604 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.1475 % / 1.8921 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6479
|
|||
|
|
|||
|
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 | 5 | | -0.695711 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.695674 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.060130 |
|
|||
|
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.060128 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.052860 |
|
|||
|
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | -0.035433 |
|
|||
|
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | 0.037135 |
|
|||
|
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.035431 |
|
|||
|
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.037134 |
|
|||
|
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.066207 |
|
|||
|
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.066204 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9960
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196937
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034869
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1468
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.714
|
|||
|
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 0.5423086784 14.7569698084
|
|||
|
2 1.1244565652 30.5980196236
|
|||
|
3 1.3827937058 37.6277308127
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.544507463001310
|
|||
|
@@ 5 2 -197.962359576183815
|
|||
|
@@ 5 3 -197.704022435564696
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7570 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1074 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8926 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7940
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.958327 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.057161 |
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.087776 |
|
|||
|
| 7 1 3 1 | 1 1 1 1 | 15 1 | 15 | 0.052220 |
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.038772 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.038772 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9670
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197086
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034015
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.5980 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.5159 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.4841 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.6477
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 1 | 1 | | 0.918719 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.277482 |
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.102777 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.102777 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9707
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187100
|
|||
|
|
|||
|
Printed all double excitations greater than 0.070666
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.6277 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.7401 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.2599 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8697
|
|||
|
|
|||
|
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 | 22 | | -0.684421 |
|
|||
|
| 3 7 | 1 1 | 24 | | 0.684421 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | -0.113856 |
|
|||
|
| 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.113856 |
|
|||
|
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.075816 |
|
|||
|
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | -0.075816 |
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.061887 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.061887 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193639
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050039
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2911
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
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 0.1732830620 4.7152719780
|
|||
|
2 1.0417970674 28.3487402711
|
|||
|
3 1.2852678824 34.9739181613
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.913533079370808
|
|||
|
@@ 5 2 -198.045019073957178
|
|||
|
@@ 5 3 -197.801548258978727
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7153 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6202 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0964 % / 0.2835 %
|
|||
|
|
|||
|
||T1||/||T2|| : 16.1948
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.993118 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.020623 |
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.014389 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9934
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199620
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.012326
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.3487 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7327 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2186 % / 1.0487 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8266
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 1 | 1 | | -0.982768 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.062976 |
|
|||
|
| 1 1 5 1 | 5 1 1 2 | 21 6 | (-) 146 | -0.023741 |
|
|||
|
| 1 6 5 6 | 3 1 1 1 | 19 21 | (-) 519 | 0.024904 |
|
|||
|
| 1 7 5 7 | 1 1 1 1 | 17 23 | (-) 567 | 0.024904 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9857
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198729
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022515
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.9739 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7230 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5235 % / 0.7535 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7927
|
|||
|
|
|||
|
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 | 22 | | 0.669912 |
|
|||
|
| 3 7 | 1 1 | 24 | | 0.669912 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.044901 |
|
|||
|
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | 0.044901 |
|
|||
|
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.024566 |
|
|||
|
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | -0.024566 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | -0.037513 |
|
|||
|
| 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | -0.037513 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9516
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198719
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022601
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1368
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.146
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2196740336 5.9776345298
|
|||
|
2 1.3982355534 38.0479248607
|
|||
|
3 1.5323033583 41.6960954098
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -198.867142107781603
|
|||
|
@@ 6 2 -197.688580587962718
|
|||
|
@@ 6 3 -197.554512783069185
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.9776 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.4263 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.5737 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7699
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 5 | | 0.963737 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.210484 |
|
|||
|
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.055660 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9880
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193315
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051279
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.0479 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 22.1344 %
|
|||
|
|
|||
|
Double Excitation Contribution : 77.8656 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5332
|
|||
|
|
|||
|
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 | 15 | | 0.390422 |
|
|||
|
| 5 2 | 1 1 | 5 | | -0.175618 |
|
|||
|
| 5 2 | 2 1 | 6 | | 0.174616 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.880041 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9941
|
|||
|
|
|||
|
Printed all single excitations greater than 0.094094
|
|||
|
|
|||
|
Printed all double excitations greater than 0.176483
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 41.6961 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.0615 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.9385 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8534
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 2 1 | 6 | | 0.934019 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.109691 |
|
|||
|
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.200418 |
|
|||
|
| 1 1 5 2 | 3 1 1 1 | 19 5 | 119 | -0.137774 |
|
|||
|
| 1 1 5 2 | 4 1 1 1 | 20 5 | 120 | -0.072816 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9741
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188745
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066147
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2717
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1868372875 5.0841012156
|
|||
|
2 1.3752866435 37.4234532549
|
|||
|
3 1.4937560807 40.6471706282
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -198.899978853877400
|
|||
|
@@ 6 2 -197.711529497908202
|
|||
|
@@ 6 3 -197.593060060689311
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.0841 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5042 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2428 % / 1.2530 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1150
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 5 | | 0.988441 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.086026 |
|
|||
|
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.027926 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9926
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198499
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024461
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.4235 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 52.8040 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1302 % / 47.0657 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.0577
|
|||
|
|
|||
|
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 | 15 | | 0.629526 |
|
|||
|
| 5 2 | 1 1 | 5 | | -0.198294 |
|
|||
|
| 5 2 | 2 1 | 6 | | 0.272027 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.683741 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.145333
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.137399
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.6472 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1484 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3330 % / 1.5185 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2807
|
|||
|
|
|||
|
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 | 14 | | 0.561164 |
|
|||
|
| 5 2 | 2 1 | 6 | | 0.798692 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.089826 |
|
|||
|
| 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | 0.037998 |
|
|||
|
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.035522 |
|
|||
|
| 1 1 5 2 | 4 1 1 1 | 20 5 | (-) 120 | -0.028851 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9820
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198140
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027215
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1368
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.147
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2196740336 5.9776345298
|
|||
|
2 1.3982355534 38.0479248607
|
|||
|
3 1.5323033583 41.6960954098
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -198.867142107781603
|
|||
|
@@ 7 2 -197.688580587962747
|
|||
|
@@ 7 3 -197.554512783069157
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.9776 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.4263 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.5737 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7699
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 6 | | 0.963737 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.210484 |
|
|||
|
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.055660 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9880
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193315
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051279
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.0479 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 22.1344 %
|
|||
|
|
|||
|
Double Excitation Contribution : 77.8656 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5332
|
|||
|
|
|||
|
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 | 16 | | 0.390422 |
|
|||
|
| 5 3 | 1 1 | 6 | | -0.175618 |
|
|||
|
| 5 3 | 2 1 | 7 | | 0.174616 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.880041 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9941
|
|||
|
|
|||
|
Printed all single excitations greater than 0.094094
|
|||
|
|
|||
|
Printed all double excitations greater than 0.176483
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 41.6961 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.0615 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.9385 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8534
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 2 1 | 7 | | 0.934019 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 5 2 | 4 1 1 1 | 20 5 | 120 | -0.137774 |
|
|||
|
| 1 4 5 2 | 5 1 1 1 | 21 5 | 121 | -0.072816 |
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.109691 |
|
|||
|
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.200418 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9741
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188745
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066147
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2717
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1868372875 5.0841012156
|
|||
|
2 1.3752866435 37.4234532549
|
|||
|
3 1.4937560807 40.6471706282
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -198.899978853877400
|
|||
|
@@ 7 2 -197.711529497908202
|
|||
|
@@ 7 3 -197.593060060689311
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.0841 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5042 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2428 % / 1.2530 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1150
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 6 | | 0.988441 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.086026 |
|
|||
|
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.027926 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9926
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198499
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024461
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.4235 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 52.8040 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1302 % / 47.0657 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.0577
|
|||
|
|
|||
|
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 | 16 | | 0.629526 |
|
|||
|
| 5 3 | 1 1 | 6 | | -0.198294 |
|
|||
|
| 5 3 | 2 1 | 7 | | 0.272027 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.683741 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.145333
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.137399
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.6472 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1484 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3330 % / 1.5185 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2807
|
|||
|
|
|||
|
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 | 15 | | 0.561164 |
|
|||
|
| 5 3 | 2 1 | 7 | | 0.798692 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 5 2 | 5 1 1 1 | 21 5 | (-) 121 | -0.028851 |
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.089826 |
|
|||
|
| 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | 0.037998 |
|
|||
|
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.035522 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9820
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198140
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027215
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1272
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.376
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.755
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 8
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.3761131633 37.4459440019
|
|||
|
2 1.3827946923 37.6277576558
|
|||
|
3 1.4955306274 40.6954584996
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -197.710702978141967
|
|||
|
@@ 8 2 -197.704021449096018
|
|||
|
@@ 8 3 -197.591285514014118
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.4459 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.1728 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.8272 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0201
|
|||
|
|
|||
|
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 | 10 | | -0.685466 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.685581 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.073386 |
|
|||
|
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.111785 |
|
|||
|
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.111766 |
|
|||
|
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.073399 |
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.055097 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.055107 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194085
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048279
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.6278 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.7402 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.2598 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8697
|
|||
|
|
|||
|
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 | 10 | | 0.684366 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.684476 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.075810 |
|
|||
|
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.113862 |
|
|||
|
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.113846 |
|
|||
|
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.075821 |
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.061883 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.061892 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193639
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050039
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.6955 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.9943 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.0057 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1002
|
|||
|
|
|||
|
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 | 10 | | 0.051783 |
|
|||
|
| 3 6 | 1 1 | 8 | | -0.060939 |
|
|||
|
| 6 3 | 1 1 | 5 | | 0.044793 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.038340 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.646441 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.756335 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9999
|
|||
|
|
|||
|
Printed all single excitations greater than 0.019943
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199003
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2533
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 8
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.3409507833 36.4891269701
|
|||
|
2 1.3764787599 37.4558923913
|
|||
|
3 1.4950291908 40.6818137152
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -197.745865358137166
|
|||
|
@@ 8 2 -197.710337381545600
|
|||
|
@@ 8 3 -197.591786950629114
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.4891 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0983 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7625 % / 1.1392 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1822
|
|||
|
|
|||
|
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 | 10 | | 0.693458 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.693427 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.029951 |
|
|||
|
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.031112 |
|
|||
|
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.051148 |
|
|||
|
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.051149 |
|
|||
|
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.029947 |
|
|||
|
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.031108 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.046940 |
|
|||
|
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.046944 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9875
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198089
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027580
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.4559 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4849 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.9750 % / 1.5401 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2258
|
|||
|
|
|||
|
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 | 10 | | -0.697334 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.697376 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.035477 |
|
|||
|
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.037133 |
|
|||
|
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.056710 |
|
|||
|
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | -0.056710 |
|
|||
|
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.035475 |
|
|||
|
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.037130 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.052219 |
|
|||
|
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | 0.052218 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9949
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197469
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031718
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.6818 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.3549 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0060 % / 96.6390 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1863
|
|||
|
|
|||
|
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 | 10 | | -0.069555 |
|
|||
|
| 3 6 | 1 1 | 8 | | -0.069550 |
|
|||
|
| 6 3 | 1 1 | 5 | | -0.108615 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.108623 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.695112 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.695050 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9998
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.036633
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196616
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 24
|
|||
|
Number of t2 amplitudes : 1517
|
|||
|
Total number of amplitudes in ccsd : 1541
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -199.0868161414021813
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -199.0755106682962889
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -199.0848637870753066
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -199.0883029644705573
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -199.0887607264867256
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -199.0888552965307952
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -199.0888029988566643
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -199.0888146863072734
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -199.0888084238203248
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -199.0888073753798153
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -199.0888073062856449
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -199.0888070698090360
|
|||
|
Iter. 12: Coupled cluster CCSD energy : -199.0888070936164524
|
|||
|
Iter. 13: Coupled cluster CCSD energy : -199.0888070685319633
|
|||
|
Iter. 14: Coupled cluster CCSD energy : -199.0888070742678053
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -199.088807074268
|
|||
|
Final 2-norm of the CC vector function: 2.99500289D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.6669486384
|
|||
|
|
|||
|
Total RSTAR energy: -199.0868161414
|
|||
|
|
|||
|
Total CCSD energy: -199.0888070743
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 1541
|
|||
|
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 0.3419452012 9.3048022480
|
|||
|
2 0.3466520209 9.4328813289
|
|||
|
3 0.7644407825 20.8014918379
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.746861873088648
|
|||
|
@@ 1 2 -198.742155053328872
|
|||
|
@@ 1 3 -198.324366291784287
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3048 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0513 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9487 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0227
|
|||
|
|
|||
|
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 | 11 | | -0.008002 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.008002 |
|
|||
|
| 6 6 | 1 1 | 21 | | 0.012547 |
|
|||
|
| 6 6 | 2 1 | 22 | | 0.005210 |
|
|||
|
| 7 7 | 1 1 | 23 | | -0.012547 |
|
|||
|
| 7 7 | 2 1 | 24 | | -0.005210 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.587005 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.587005 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.380178 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.380178 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9893
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004530
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199949
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.4329 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1530 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8470 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0391
|
|||
|
|
|||
|
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 | 11 | | 0.008501 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.008501 |
|
|||
|
| 5 5 | 1 1 | 15 | | 0.031329 |
|
|||
|
| 6 6 | 1 1 | 21 | | -0.012594 |
|
|||
|
| 7 7 | 1 1 | 23 | | -0.012594 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.579021 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.579021 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.391010 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.391010 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9888
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007822
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199847
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.8015 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 28.7725 %
|
|||
|
|
|||
|
Double Excitation Contribution : 71.2275 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6356
|
|||
|
|
|||
|
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 | 7 | | 0.122651 |
|
|||
|
| 5 5 | 1 1 | 15 | | 0.517492 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.756950 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.187564 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.187564 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9624
|
|||
|
|
|||
|
Printed all single excitations greater than 0.107280
|
|||
|
|
|||
|
Printed all double excitations greater than 0.168793
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3058
|
|||
|
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 0.8678189825 23.6145557585
|
|||
|
2 1.3493803395 36.7185068635
|
|||
|
3 1.4282681107 38.8651523158
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.220988091732778
|
|||
|
@@ 1 2 -197.739426734769637
|
|||
|
@@ 1 3 -197.660538963541285
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.6146 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1414 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1317 % / 1.7269 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2666
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | 0.983429 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.094138 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9879
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198133
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027266
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.7185 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9657 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1230 % / 0.9114 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7818
|
|||
|
|
|||
|
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 | 11 | | 0.589738 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.589738 |
|
|||
|
| 6 6 | 1 1 | 21 | | 0.363138 |
|
|||
|
| 7 7 | 1 1 | 23 | | 0.363138 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.038428 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.038428 |
|
|||
|
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.029080 |
|
|||
|
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.035879 |
|
|||
|
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.035879 |
|
|||
|
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.023394 |
|
|||
|
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.023394 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198963
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020340
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.8652 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7710 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1509 % / 1.0781 %
|
|||
|
|
|||
|
||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 | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | 0.630061 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.630061 |
|
|||
|
| 6 6 | 1 1 | 21 | | 0.311031 |
|
|||
|
| 7 7 | 1 1 | 23 | | -0.311031 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.041086 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.041086 |
|
|||
|
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.043453 |
|
|||
|
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.043453 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9973
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198767
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022172
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1368
|
|||
|
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 0.1196712145 3.2564193962
|
|||
|
2 0.7738919467 21.0586710994
|
|||
|
3 1.2272041371 33.3939232781
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -198.969135859784615
|
|||
|
@@ 2 2 -198.314915127538995
|
|||
|
@@ 2 3 -197.861602937190526
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.2564 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.1905 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.8095 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0322
|
|||
|
|
|||
|
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 | 13 | | 0.946661 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.282866 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9880
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189937
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062640
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.0587 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 8.9317 %
|
|||
|
|
|||
|
Double Excitation Contribution : 91.0683 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3132
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 6 | | 0.092721 |
|
|||
|
| 5 6 | 1 1 | 13 | | -0.277848 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.919436 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9650
|
|||
|
|
|||
|
Printed all single excitations greater than 0.059772
|
|||
|
|
|||
|
Printed all double excitations greater than 0.190859
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.3939 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.9453 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.0547 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0977
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 6 | | 0.066824 |
|
|||
|
| 5 6 | 1 1 | 13 | | -0.045209 |
|
|||
|
| 5 6 | 3 1 | 15 | | -0.042427 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.797761 |
|
|||
|
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.562939 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9806
|
|||
|
|
|||
|
Printed all single excitations greater than 0.019445
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199052
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2717
|
|||
|
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 0.0805365084 2.1915098728
|
|||
|
2 0.7080008285 19.2656825663
|
|||
|
3 1.1730607261 31.9206061183
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -199.008270565874000
|
|||
|
@@ 2 2 -198.380806245730241
|
|||
|
@@ 2 3 -197.915746348212991
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.1915 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0384 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1320 % / 1.8296 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0696
|
|||
|
|
|||
|
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 | 13 | | 0.985713 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.114424 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9923
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198029
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028011
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2657 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 19.3286 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.4984 % / 79.1730 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4895
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 6 | | -0.178548 |
|
|||
|
| 5 6 | 1 1 | 13 | | 0.389183 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.862801 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9632
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.087928
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.179635
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.9206 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.6036 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5208 % / 96.8756 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1635
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 6 | | -0.096933 |
|
|||
|
| 5 6 | 1 1 | 13 | | 0.077657 |
|
|||
|
| 5 6 | 3 1 | 15 | | 0.085004 |
|
|||
|
| 5 6 | 5 1 | 17 | | -0.040943 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.872110 |
|
|||
|
| 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | -0.422593 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9816
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.032271
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197379
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1368
|
|||
|
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 0.1196712145 3.2564193962
|
|||
|
2 0.7738919467 21.0586710994
|
|||
|
3 1.2272041371 33.3939232781
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -198.969135859784615
|
|||
|
@@ 3 2 -198.314915127538995
|
|||
|
@@ 3 3 -197.861602937190526
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.2564 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.1905 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.8095 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0322
|
|||
|
|
|||
|
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 | 14 | | 0.946661 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.282866 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9880
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189937
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062640
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.0587 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 8.9317 %
|
|||
|
|
|||
|
Double Excitation Contribution : 91.0683 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3132
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 7 | | 0.092721 |
|
|||
|
| 5 7 | 1 1 | 14 | | -0.277848 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.919436 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9650
|
|||
|
|
|||
|
Printed all single excitations greater than 0.059772
|
|||
|
|
|||
|
Printed all double excitations greater than 0.190859
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.3939 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.9453 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.0547 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0977
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 7 | | 0.066824 |
|
|||
|
| 5 7 | 1 1 | 14 | | -0.045209 |
|
|||
|
| 5 7 | 3 1 | 16 | | -0.042427 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.797761 |
|
|||
|
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.562939 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9806
|
|||
|
|
|||
|
Printed all single excitations greater than 0.019445
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199052
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2717
|
|||
|
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 0.0805365084 2.1915098728
|
|||
|
2 0.7080008285 19.2656825663
|
|||
|
3 1.1730607261 31.9206061183
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -199.008270565874028
|
|||
|
@@ 3 2 -198.380806245730213
|
|||
|
@@ 3 3 -197.915746348212963
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.1915 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0384 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1320 % / 1.8296 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0696
|
|||
|
|
|||
|
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 | 14 | | 0.985713 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.114424 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9923
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198029
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028011
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2657 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 19.3286 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.4984 % / 79.1730 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4895
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 7 | | -0.178548 |
|
|||
|
| 5 7 | 1 1 | 14 | | 0.389183 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.862801 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9632
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.087928
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.179635
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.9206 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.6036 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5208 % / 96.8756 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1635
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 7 | | -0.096933 |
|
|||
|
| 5 7 | 1 1 | 14 | | 0.077657 |
|
|||
|
| 5 7 | 3 1 | 16 | | 0.085004 |
|
|||
|
| 5 7 | 5 1 | 18 | | -0.040943 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.872110 |
|
|||
|
| 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | -0.422593 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9816
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.032271
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197379
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1272
|
|||
|
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 0.3419439733 9.3047688365
|
|||
|
2 0.8534647131 23.2239562181
|
|||
|
3 1.4823888765 40.3378532676
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -198.746863100940089
|
|||
|
@@ 4 2 -198.235342361156540
|
|||
|
@@ 4 3 -197.606418197745683
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3048 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0259 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9741 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0161
|
|||
|
|
|||
|
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 | 5 | | -0.005684 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.005684 |
|
|||
|
| 6 7 | 1 1 | 10 | | 0.008911 |
|
|||
|
| 6 7 | 2 1 | 11 | | 0.003703 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.008911 |
|
|||
|
| 7 6 | 2 1 | 9 | | 0.003703 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.834292 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.540335 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9941
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003218
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199974
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2240 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1200 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8800 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0347
|
|||
|
|
|||
|
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 | 5 | | 0.019721 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.019721 |
|
|||
|
| 6 7 | 1 1 | 10 | | 0.013368 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.013368 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.523496 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.819294 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9728
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006929
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199880
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.3379 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6915 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3085 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7128
|
|||
|
|
|||
|
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 | 5 | | -0.655411 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.655411 |
|
|||
|
| 6 7 | 1 1 | 10 | | -0.221105 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.221105 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.054578 |
|
|||
|
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.054578 |
|
|||
|
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.107340 |
|
|||
|
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.107340 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9929
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195644
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041514
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2533
|
|||
|
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
|
|||
|
3 1.49957490D+00 8.24017969D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.37756170
|
|||
|
2 1.43858257
|
|||
|
3 1.49957490
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
3 0.08240180
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3342254908 9.0947382428
|
|||
|
2 0.7700942924 20.9553316697
|
|||
|
3 1.4282681110 38.8651523223
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -198.754581583473339
|
|||
|
@@ 4 2 -198.318712781821120
|
|||
|
@@ 4 3 -197.660538963302173
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0947 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1017 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0372 % / 99.8612 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0319
|
|||
|
|
|||
|
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 | 5 | | 0.009803 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.009803 |
|
|||
|
| 6 7 | 1 1 | 10 | | -0.018432 |
|
|||
|
| 6 7 | 2 1 | 11 | | -0.007680 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.018432 |
|
|||
|
| 7 6 | 2 1 | 9 | | 0.007680 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.856751 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.502049 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9935
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006377
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199898
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.9553 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4171 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0659 % / 99.5170 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0647
|
|||
|
|
|||
|
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 | 5 | | -0.037298 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.037298 |
|
|||
|
| 6 7 | 1 1 | 10 | | -0.023835 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.023835 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.483974 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.841656 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9729
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012916
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199583
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.8652 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7710 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1509 % / 1.0781 %
|
|||
|
|
|||
|
||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 | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.630061 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.630061 |
|
|||
|
| 6 7 | 1 1 | 10 | | 0.311031 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.311031 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.041086 |
|
|||
|
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.041086 |
|
|||
|
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.043453 |
|
|||
|
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.043453 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9973
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198767
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022172
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1468
|
|||
|
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 0.5426231752 14.7655277013
|
|||
|
2 0.8295630400 22.5735586068
|
|||
|
3 0.8643096896 23.5190630402
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.546183899077391
|
|||
|
@@ 5 2 -198.259244034305851
|
|||
|
@@ 5 3 -198.224497384665000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7655 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0270 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9730 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9676
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.940250 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.086587 |
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.135134 |
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.092592 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.092592 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9628
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193935
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048879
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.5736 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1249 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8751 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0354
|
|||
|
|
|||
|
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 | 22 | | 0.020149 |
|
|||
|
| 3 7 | 1 1 | 24 | | -0.020149 |
|
|||
|
| 6 2 | 1 1 | 13 | | 0.013632 |
|
|||
|
| 7 3 | 1 1 | 15 | | -0.013632 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.686880 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.686880 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9720
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007067
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199875
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5191 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 6.9476 %
|
|||
|
|
|||
|
Double Excitation Contribution : 93.0524 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2732
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 1 | 1 | | -0.250747 |
|
|||
|
| 5 1 | 1 2 | 7 | | -0.073483 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.650046 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.650046 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9557
|
|||
|
|
|||
|
Printed all single excitations greater than 0.052717
|
|||
|
|
|||
|
Printed all double excitations greater than 0.192927
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2911
|
|||
|
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 0.1641229999 4.4660140067
|
|||
|
2 0.3652808976 9.9397988494
|
|||
|
3 1.0255549399 27.9067694985
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.924684074412994
|
|||
|
@@ 5 2 -198.723526176659078
|
|||
|
@@ 5 3 -198.063252134349938
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4660 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5844 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0892 % / 0.3264 %
|
|||
|
|
|||
|
||T1||/||T2|| : 15.4799
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.992768 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.013734 |
|
|||
|
| 5 1 1 1 | 1 4 2 2 | 7 9 | (-) 207 | 0.013029 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9929
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199584
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.012893
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9398 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2988 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0361 % / 99.6650 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0547
|
|||
|
|
|||
|
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 | 22 | | -0.017558 |
|
|||
|
| 3 7 | 1 1 | 24 | | -0.017558 |
|
|||
|
| 5 1 | 1 1 | 1 | | -0.018375 |
|
|||
|
| 5 1 | 1 2 | 7 | | -0.039204 |
|
|||
|
| 6 2 | 1 1 | 13 | | 0.012980 |
|
|||
|
| 7 3 | 1 1 | 15 | | 0.012980 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.702334 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.702334 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9947
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010933
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199701
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.9068 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0547 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1102 % / 2.8351 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7404
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 1 | 1 | | -0.974687 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.140595 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9848
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197033
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034324
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1368
|
|||
|
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 0.1930281349 5.2525627410
|
|||
|
2 0.7007326536 19.0679054644
|
|||
|
3 1.2139321964 33.0327754001
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -198.895778939408871
|
|||
|
@@ 6 2 -198.388074420711717
|
|||
|
@@ 6 3 -197.874874877902869
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.2526 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 83.0792 %
|
|||
|
|
|||
|
Double Excitation Contribution : 16.9208 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.2158
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 5 | | 0.908834 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.387082 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9878
|
|||
|
|
|||
|
Printed all single excitations greater than 0.182296
|
|||
|
|
|||
|
Printed all double excitations greater than 0.082270
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.0679 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 16.7894 %
|
|||
|
|
|||
|
Double Excitation Contribution : 83.2106 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4492
|
|||
|
|
|||
|
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 | 15 | | 0.097062 |
|
|||
|
| 5 2 | 1 1 | 5 | | -0.393713 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.882423 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9711
|
|||
|
|
|||
|
Printed all single excitations greater than 0.081950
|
|||
|
|
|||
|
Printed all double excitations greater than 0.182440
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.0328 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.0968 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.9032 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1053
|
|||
|
|
|||
|
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 | 14 | | -0.022063 |
|
|||
|
| 1 6 | 2 1 | 15 | | 0.082855 |
|
|||
|
| 5 2 | 1 1 | 5 | | -0.042284 |
|
|||
|
| 5 2 | 3 1 | 7 | | -0.032023 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.683079 |
|
|||
|
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.708557 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9894
|
|||
|
|
|||
|
Printed all single excitations greater than 0.020946
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198900
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2717
|
|||
|
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 0.1749315674 4.7601300919
|
|||
|
2 0.6191645641 16.8483248421
|
|||
|
3 1.2354970026 33.6195836291
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -198.913875506833563
|
|||
|
@@ 6 2 -198.469642510197332
|
|||
|
@@ 6 3 -197.853310071627504
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7601 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7259 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1085 % / 3.1656 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4354
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 5 | | 0.979524 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.163704 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196699
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036189
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8483 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 33.4556 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.1121 % / 65.4323 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7091
|
|||
|
|
|||
|
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 | 15 | | 0.181781 |
|
|||
|
| 5 2 | 1 1 | 5 | | -0.541342 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.784022 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9699
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.115682
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.163150
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.6196 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.1124 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5767 % / 95.3109 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2071
|
|||
|
|
|||
|
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 | 14 | | -0.054900 |
|
|||
|
| 1 6 | 2 1 | 15 | | 0.167608 |
|
|||
|
| 5 2 | 1 1 | 5 | | -0.042267 |
|
|||
|
| 5 2 | 3 1 | 7 | | -0.064463 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.645820 |
|
|||
|
| 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.717103 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9841
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.040558
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195844
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1368
|
|||
|
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 0.1930281349 5.2525627410
|
|||
|
2 0.7007326536 19.0679054644
|
|||
|
3 1.2139321964 33.0327754001
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -198.895778939408871
|
|||
|
@@ 7 2 -198.388074420711746
|
|||
|
@@ 7 3 -197.874874877902869
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.2526 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 83.0792 %
|
|||
|
|
|||
|
Double Excitation Contribution : 16.9208 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.2158
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 6 | | 0.908834 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.387082 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9878
|
|||
|
|
|||
|
Printed all single excitations greater than 0.182296
|
|||
|
|
|||
|
Printed all double excitations greater than 0.082270
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.0679 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 16.7894 %
|
|||
|
|
|||
|
Double Excitation Contribution : 83.2106 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4492
|
|||
|
|
|||
|
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 | 16 | | 0.097062 |
|
|||
|
| 5 3 | 1 1 | 6 | | -0.393713 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.882423 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9711
|
|||
|
|
|||
|
Printed all single excitations greater than 0.081950
|
|||
|
|
|||
|
Printed all double excitations greater than 0.182440
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.0328 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.0968 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.9032 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1053
|
|||
|
|
|||
|
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 | 15 | | -0.022063 |
|
|||
|
| 1 7 | 2 1 | 16 | | 0.082855 |
|
|||
|
| 5 3 | 1 1 | 6 | | -0.042284 |
|
|||
|
| 5 3 | 3 1 | 8 | | -0.032023 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.683079 |
|
|||
|
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.708557 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9894
|
|||
|
|
|||
|
Printed all single excitations greater than 0.020946
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198900
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2717
|
|||
|
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 0.1749315674 4.7601300919
|
|||
|
2 0.6191645641 16.8483248421
|
|||
|
3 1.2354970026 33.6195836291
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -198.913875506833563
|
|||
|
@@ 7 2 -198.469642510197332
|
|||
|
@@ 7 3 -197.853310071627504
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7601 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7259 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1085 % / 3.1656 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4354
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 6 | | 0.979524 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.163704 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196699
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036189
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8483 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 33.4556 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.1121 % / 65.4323 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7091
|
|||
|
|
|||
|
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 | 16 | | 0.181781 |
|
|||
|
| 5 3 | 1 1 | 6 | | -0.541342 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.784022 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9699
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.115682
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.163150
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.6196 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.1124 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5767 % / 95.3109 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2071
|
|||
|
|
|||
|
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 | 15 | | -0.054900 |
|
|||
|
| 1 7 | 2 1 | 16 | | 0.167608 |
|
|||
|
| 5 3 | 1 1 | 6 | | -0.042267 |
|
|||
|
| 5 3 | 3 1 | 8 | | -0.064463 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.645820 |
|
|||
|
| 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.717103 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9841
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.040558
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195844
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1272
|
|||
|
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 0.3613729598 9.8334584522
|
|||
|
2 0.8295629885 22.5735572069
|
|||
|
3 1.3972530971 38.0211908649
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -198.727434114468878
|
|||
|
@@ 8 2 -198.259244085749714
|
|||
|
@@ 8 3 -197.691553977125409
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.8335 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0279 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9721 %
|
|||
|
|
|||
|
||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 | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 10 | | -0.008874 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.008874 |
|
|||
|
| 6 3 | 1 1 | 5 | | 0.006552 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.006551 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.703476 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.703476 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9950
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003340
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199972
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.5736 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1248 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8752 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0354
|
|||
|
|
|||
|
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 | 10 | | -0.020149 |
|
|||
|
| 3 6 | 1 1 | 8 | | -0.020149 |
|
|||
|
| 6 3 | 1 1 | 5 | | -0.013631 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.013629 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.686879 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.686879 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9720
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007067
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199875
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.0212 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0679 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9321 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9428
|
|||
|
|
|||
|
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 | 10 | | -0.683990 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.683878 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.041858 |
|
|||
|
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.095468 |
|
|||
|
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.095481 |
|
|||
|
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.041852 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9784
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196028
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039659
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2533
|
|||
|
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 0.3636282687 9.8948285301
|
|||
|
2 0.7407963182 20.1580932350
|
|||
|
3 1.3540742115 36.8462336189
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -198.725178805534000
|
|||
|
@@ 8 2 -198.348010756101189
|
|||
|
@@ 8 3 -197.734732862733239
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.8948 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1104 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0361 % / 99.8535 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0332
|
|||
|
|
|||
|
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 | 10 | | 0.017592 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.017592 |
|
|||
|
| 6 3 | 1 1 | 5 | | -0.013014 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.013014 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.703064 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.703064 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9948
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006644
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199890
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.1581 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4230 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0673 % / 99.5098 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0652
|
|||
|
|
|||
|
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 | 10 | | 0.036599 |
|
|||
|
| 3 6 | 1 1 | 8 | | -0.036599 |
|
|||
|
| 6 3 | 1 1 | 5 | | 0.025471 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.025471 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.685604 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.685604 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9716
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013007
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199577
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.8462 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7984 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2788 % / 0.9228 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0678
|
|||
|
|
|||
|
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 | 10 | | 0.681705 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.681705 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.044168 |
|
|||
|
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.044169 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.028492 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 3 5 | (-) 354 | 0.023510 |
|
|||
|
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.028492 |
|
|||
|
| 7 1 1 2 | 1 2 2 1 | 3 6 | (-) 734 | 0.023510 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9675
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198795
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021923
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 24
|
|||
|
Number of t2 amplitudes : 1517
|
|||
|
Total number of amplitudes in ccsd : 1541
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -199.0888070742678053
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -199.1000926528891171
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -199.0993295934904097
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -199.1007845569243671
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -199.1009203310468649
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -199.1008752940606144
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -199.1009016903993256
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -199.1008951598003591
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -199.1008970392369122
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -199.1008964752109591
|
|||
|
Iter. 10: Coupled cluster CC3 energy : -199.1008962814673566
|
|||
|
Iter. 11: Coupled cluster CC3 energy : -199.1008962452580988
|
|||
|
Iter. 12: Coupled cluster CC3 energy : -199.1008962833578266
|
|||
|
Iter. 13: Coupled cluster CC3 energy : -199.1008962680168963
|
|||
|
Iter. 14: Coupled cluster CC3 energy : -199.1008962701370706
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -199.100896270137
|
|||
|
Final 2-norm of the CC vector function: 1.60506030D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.6669486384
|
|||
|
|
|||
|
Total RSTAR energy: -199.0888070743
|
|||
|
|
|||
|
Total CC3 energy: -199.1008962701
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 1541
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.764441
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2331073512 6.3431736969
|
|||
|
2 0.2409632478 6.5569435163
|
|||
|
3 0.6589478922 17.9308842689
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.867788918893552
|
|||
|
@@ 1 2 -198.859933022338282
|
|||
|
@@ 1 3 -198.441948377940122
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3432 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0402 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9598 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0201
|
|||
|
|
|||
|
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 | 11 | | -0.006661 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.006661 |
|
|||
|
| 6 6 | 1 1 | 21 | | 0.011081 |
|
|||
|
| 6 6 | 2 1 | 22 | | 0.005238 |
|
|||
|
| 7 7 | 1 1 | 23 | | -0.011081 |
|
|||
|
| 7 7 | 2 1 | 24 | | -0.005238 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.604981 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.604981 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.351192 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.351192 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9895
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004009
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199960
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5569 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1195 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8805 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0346
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | 0.007282 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.007282 |
|
|||
|
| 5 5 | 1 1 | 15 | | 0.027531 |
|
|||
|
| 6 6 | 1 1 | 21 | | -0.011162 |
|
|||
|
| 7 7 | 1 1 | 23 | | -0.011162 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.589710 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.589710 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.374712 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.374712 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006915
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199880
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9309 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 14.0308 %
|
|||
|
|
|||
|
Double Excitation Contribution : 85.9692 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4040
|
|||
|
|
|||
|
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 | 7 | | 0.094371 |
|
|||
|
| 5 5 | 1 1 | 15 | | 0.357710 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.214485 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.214485 |
|
|||
|
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.656552 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.377968 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.377968 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9724
|
|||
|
|
|||
|
Printed all single excitations greater than 0.074916
|
|||
|
|
|||
|
Printed all double excitations greater than 0.185439
|
|||
|
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= 0.658948
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.235451 6.406939
|
|||
|
2 0.243181 6.617299
|
|||
|
3 0.662380 18.024277
|
|||
|
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= 0.662380
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.235377 6.404933
|
|||
|
2 0.243111 6.615379
|
|||
|
3 0.662276 18.021447
|
|||
|
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= 0.662276
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.235379 6.404994
|
|||
|
2 0.243113 6.615436
|
|||
|
3 0.662279 18.021521
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -198.438617545605041
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4050 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0404 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9596 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0201
|
|||
|
|
|||
|
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 | 11 | | -0.006698 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.006698 |
|
|||
|
| 6 6 | 1 1 | 21 | | 0.011117 |
|
|||
|
| 6 6 | 2 1 | 22 | | 0.005232 |
|
|||
|
| 7 7 | 1 1 | 23 | | -0.011117 |
|
|||
|
| 7 7 | 2 1 | 24 | | -0.005232 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.604184 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.604184 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.352542 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.352542 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9895
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004022
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199960
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6154 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1197 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8803 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0346
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | 0.007317 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.007317 |
|
|||
|
| 5 5 | 1 1 | 15 | | 0.027517 |
|
|||
|
| 6 6 | 1 1 | 21 | | -0.011196 |
|
|||
|
| 7 7 | 1 1 | 23 | | -0.011196 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.589206 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.589206 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.375509 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.375509 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006920
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199880
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.0215 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 14.4072 %
|
|||
|
|
|||
|
Double Excitation Contribution : 85.5928 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4103
|
|||
|
|
|||
|
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 | 7 | | 0.095880 |
|
|||
|
| 5 5 | 1 1 | 15 | | 0.362458 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.210434 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.210434 |
|
|||
|
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.664441 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.370764 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.370764 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9724
|
|||
|
|
|||
|
Printed all single excitations greater than 0.075914
|
|||
|
|
|||
|
Printed all double excitations greater than 0.185033
|
|||
|
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= 0.243113
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.243737 6.632431
|
|||
|
2 0.251067 6.831887
|
|||
|
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= 0.251067
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.243591 6.628439
|
|||
|
2 0.250927 6.828080
|
|||
|
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= 0.250927
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.243593 6.628508
|
|||
|
2 0.250930 6.828147
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -198.849966487629843
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6285 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0414 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9586 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0203
|
|||
|
|
|||
|
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 | 11 | | -0.006830 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.006830 |
|
|||
|
| 6 6 | 1 1 | 21 | | 0.011245 |
|
|||
|
| 6 6 | 2 1 | 22 | | 0.005211 |
|
|||
|
| 7 7 | 1 1 | 23 | | -0.011245 |
|
|||
|
| 7 7 | 2 1 | 24 | | -0.005211 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.601633 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.601633 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.356818 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.356818 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9894
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004068
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199959
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8281 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1205 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8795 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0347
|
|||
|
|
|||
|
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 | 11 | | 0.007435 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.007435 |
|
|||
|
| 5 5 | 1 1 | 15 | | 0.027510 |
|
|||
|
| 6 6 | 1 1 | 21 | | -0.011308 |
|
|||
|
| 7 7 | 1 1 | 23 | | -0.011308 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.587549 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.587549 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.378109 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.378109 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006943
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199879
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.243593
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.243728 6.632185
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.243728
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.243726 6.632119
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -198.857170387314312
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6321 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0414 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9586 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0203
|
|||
|
|
|||
|
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 | 11 | | -0.006829 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.006829 |
|
|||
|
| 6 6 | 1 1 | 21 | | 0.011245 |
|
|||
|
| 6 6 | 2 1 | 22 | | 0.005212 |
|
|||
|
| 7 7 | 1 1 | 23 | | -0.011245 |
|
|||
|
| 7 7 | 2 1 | 24 | | -0.005212 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.601622 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.601622 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.356834 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.356834 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9894
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004068
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199959
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3058
|
|||
|
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= 1.428268
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8663599013 23.5748521378
|
|||
|
2 1.3424914227 36.5310499009
|
|||
|
3 1.4113953327 38.4060206704
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.234536368857135
|
|||
|
@@ 1 2 -197.758404847466892
|
|||
|
@@ 1 3 -197.689500937431887
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5749 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6716 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1323 % / 2.1961 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4767
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | 0.981131 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.112371 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9875
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197658
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030518
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.5310 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7293 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1677 % / 2.1030 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5605
|
|||
|
|
|||
|
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 | 11 | | 0.586513 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.586513 |
|
|||
|
| 6 6 | 1 1 | 21 | | 0.361463 |
|
|||
|
| 7 7 | 1 1 | 23 | | 0.361463 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.059076 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.059076 |
|
|||
|
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.076690 |
|
|||
|
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.044588 |
|
|||
|
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.044588 |
|
|||
|
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.033345 |
|
|||
|
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.033345 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9841
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197716
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030138
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.4060 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 25.2301 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.8274 % / 72.9425 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5809
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 1 | 2 | | -0.125311 |
|
|||
|
| 1 1 | 2 2 | 7 | | -0.237919 |
|
|||
|
| 2 2 | 1 1 | 11 | | -0.158503 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.158503 |
|
|||
|
| 5 5 | 1 1 | 15 | | 0.335794 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.820826 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9535
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.100459
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.172939
|
|||
|
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= 1.411395
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.866390 23.575672
|
|||
|
2 1.342526 36.531990
|
|||
|
3 1.411835 38.417977
|
|||
|
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= 1.411835
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.866390 23.575660
|
|||
|
2 1.342526 36.531978
|
|||
|
3 1.411824 38.417697
|
|||
|
|
|||
|
Converged root to diff. 0.000010 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -197.689071836711094
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5757 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6733 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1323 % / 2.1943 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4792
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | 0.981140 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.112298 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9875
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197660
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030507
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.5320 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7386 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1674 % / 2.0940 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5742
|
|||
|
|
|||
|
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 | 11 | | 0.586569 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.586569 |
|
|||
|
| 6 6 | 1 1 | 21 | | 0.361431 |
|
|||
|
| 7 7 | 1 1 | 23 | | 0.361431 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.059004 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.059004 |
|
|||
|
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.076290 |
|
|||
|
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.044561 |
|
|||
|
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.044561 |
|
|||
|
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.033306 |
|
|||
|
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.033306 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9841
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197726
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030076
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.4177 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 25.1679 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.8273 % / 73.0048 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5799
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 1 | 2 | | -0.125492 |
|
|||
|
| 1 1 | 2 2 | 7 | | -0.238213 |
|
|||
|
| 2 2 | 1 1 | 11 | | -0.157531 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.157531 |
|
|||
|
| 5 5 | 1 1 | 15 | | 0.335767 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.821065 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9534
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.100335
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.173011
|
|||
|
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= 1.342526
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.866552 23.580091
|
|||
|
2 1.342688 36.536413
|
|||
|
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= 1.342688
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.866552 23.580089
|
|||
|
2 1.342688 36.536410
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -197.758207880089628
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5801 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6815 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1322 % / 2.1862 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4909
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | 0.981178 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.112028 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9876
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197668
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030453
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.5364 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7834 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1655 % / 2.0511 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6418
|
|||
|
|
|||
|
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 | 11 | | 0.586661 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.586661 |
|
|||
|
| 6 6 | 1 1 | 21 | | 0.361563 |
|
|||
|
| 7 7 | 1 1 | 23 | | 0.361563 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.058569 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.058569 |
|
|||
|
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.074643 |
|
|||
|
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.044318 |
|
|||
|
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.044318 |
|
|||
|
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.033107 |
|
|||
|
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.033107 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9840
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197771
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029777
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.866552
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.867520 23.606426
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.867520
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.867520 23.606414
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -198.233376485634636
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.6064 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7305 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1319 % / 2.1376 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5622
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | 0.981408 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.110315 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9876
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197717
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030130
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1368
|
|||
|
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= 1.227204
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1130833521 3.0771545407
|
|||
|
2 0.6534326136 17.7808059033
|
|||
|
3 1.1047127778 30.0607638371
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -198.987812918076315
|
|||
|
@@ 2 2 -198.447463656561808
|
|||
|
@@ 2 3 -197.996183492383381
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.0772 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.1324 %
|
|||
|
|
|||
|
Double Excitation Contribution : 13.8676 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.4922
|
|||
|
|
|||
|
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 | 13 | | 0.925090 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.345830 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9876
|
|||
|
|
|||
|
Printed all single excitations greater than 0.185615
|
|||
|
|
|||
|
Printed all double excitations greater than 0.074479
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.7808 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 10.8603 %
|
|||
|
|
|||
|
Double Excitation Contribution : 89.1397 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3490
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 6 | | 0.082806 |
|
|||
|
| 5 6 | 1 1 | 13 | | -0.316166 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.914980 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9716
|
|||
|
|
|||
|
Printed all single excitations greater than 0.065910
|
|||
|
|
|||
|
Printed all double excitations greater than 0.188828
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.0608 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.7277 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.2723 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0856
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 6 | | 0.054182 |
|
|||
|
| 5 6 | 1 1 | 13 | | -0.045676 |
|
|||
|
| 5 6 | 3 1 | 15 | | -0.036054 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.815493 |
|
|||
|
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.541898 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
Printed all single excitations greater than 0.017061
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199271
|
|||
|
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= 1.104713
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.113466 3.087558
|
|||
|
2 0.657369 17.887926
|
|||
|
3 1.107759 30.143651
|
|||
|
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= 1.107759
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.113457 3.087318
|
|||
|
2 0.657275 17.885359
|
|||
|
3 1.107685 30.141647
|
|||
|
|
|||
|
Converged root to diff. 0.000074 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -197.993211100753257
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.0873 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.2734 %
|
|||
|
|
|||
|
Double Excitation Contribution : 13.7266 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5070
|
|||
|
|
|||
|
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 | 13 | | 0.925852 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.343853 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9876
|
|||
|
|
|||
|
Printed all single excitations greater than 0.185767
|
|||
|
|
|||
|
Printed all double excitations greater than 0.074099
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.8854 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 10.8322 %
|
|||
|
|
|||
|
Double Excitation Contribution : 89.1678 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3485
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 6 | | 0.083113 |
|
|||
|
| 5 6 | 1 1 | 13 | | -0.315548 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.914770 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9712
|
|||
|
|
|||
|
Printed all single excitations greater than 0.065825
|
|||
|
|
|||
|
Printed all double excitations greater than 0.188857
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.1416 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.7342 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.2658 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0860
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 6 | | 0.054546 |
|
|||
|
| 5 6 | 1 1 | 13 | | -0.045951 |
|
|||
|
| 5 6 | 3 1 | 15 | | -0.036165 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.814648 |
|
|||
|
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.542881 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9822
|
|||
|
|
|||
|
Printed all single excitations greater than 0.017137
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199264
|
|||
|
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= 0.657275
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.114740 3.122234
|
|||
|
2 0.669581 18.220219
|
|||
|
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= 0.669581
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.114706 3.121317
|
|||
|
2 0.669285 18.212171
|
|||
|
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= 0.669285
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.114707 3.121337
|
|||
|
2 0.669292 18.212371
|
|||
|
|
|||
|
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -198.431603937266374
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.1213 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.7062 %
|
|||
|
|
|||
|
Double Excitation Contribution : 13.2938 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5539
|
|||
|
|
|||
|
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 | 13 | | 0.928182 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.337709 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186232
|
|||
|
|
|||
|
Printed all double excitations greater than 0.072921
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2124 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 10.7245 %
|
|||
|
|
|||
|
Double Excitation Contribution : 89.2755 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3466
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 6 | | 0.084098 |
|
|||
|
| 5 6 | 1 1 | 13 | | -0.313283 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.914295 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9701
|
|||
|
|
|||
|
Printed all single excitations greater than 0.065496
|
|||
|
|
|||
|
Printed all double excitations greater than 0.188971
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.114707
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.116056 3.158039
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.116056
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.116053 3.157961
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -198.984843325625349
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.1580 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.1200 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.8800 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.6008
|
|||
|
|
|||
|
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 | 13 | | 0.930405 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.331731 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9878
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186676
|
|||
|
|
|||
|
Printed all double excitations greater than 0.071777
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2717
|
|||
|
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= 1.173061
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.0783920062 2.1331549993
|
|||
|
2 0.5835605448 15.8794901944
|
|||
|
3 1.0434554361 28.3938667766
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -199.022504263950566
|
|||
|
@@ 2 2 -198.517335725335244
|
|||
|
@@ 2 3 -198.057440834076061
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.1332 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2758 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1295 % / 2.5947 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9756
|
|||
|
|
|||
|
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 | 13 | | 0.981870 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.142490 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9922
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197257
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033010
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8795 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 21.8304 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.3704 % / 76.7991 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5285
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 6 | | -0.154695 |
|
|||
|
| 5 6 | 1 1 | 13 | | 0.435687 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.856430 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9733
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.093446
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.176827
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.3939 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.9913 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4577 % / 97.5510 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1425
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 6 | | -0.070172 |
|
|||
|
| 5 6 | 1 1 | 13 | | 0.077617 |
|
|||
|
| 5 6 | 2 1 | 14 | | 0.033511 |
|
|||
|
| 5 6 | 3 1 | 15 | | 0.073340 |
|
|||
|
| 5 6 | 5 1 | 17 | | -0.037478 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.910679 |
|
|||
|
| 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | -0.347824 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.028223
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197999
|
|||
|
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= 1.043455
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.078671 2.140749
|
|||
|
2 0.587817 15.995325
|
|||
|
3 1.047149 28.494365
|
|||
|
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= 1.047149
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.078664 2.140558
|
|||
|
2 0.587700 15.992122
|
|||
|
3 1.047046 28.491578
|
|||
|
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= 1.047046
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.078664 2.140561
|
|||
|
2 0.587703 15.992207
|
|||
|
3 1.047049 28.491654
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -198.053847236799243
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.1406 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3048 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1294 % / 2.5657 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0086
|
|||
|
|
|||
|
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 | 13 | | 0.982019 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.141538 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9922
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197286
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032834
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9922 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 21.8422 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.3766 % / 76.7812 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5286
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 6 | | -0.155487 |
|
|||
|
| 5 6 | 1 1 | 13 | | 0.435329 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.855967 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9728
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.093471
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.176814
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.4917 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.0090 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4610 % / 97.5300 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1432
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 6 | | -0.071201 |
|
|||
|
| 5 6 | 1 1 | 13 | | 0.078064 |
|
|||
|
| 5 6 | 2 1 | 14 | | 0.032390 |
|
|||
|
| 5 6 | 3 1 | 15 | | 0.073554 |
|
|||
|
| 5 6 | 5 1 | 17 | | -0.037532 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.908961 |
|
|||
|
| 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | -0.351605 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9843
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.028348
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197981
|
|||
|
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= 0.587703
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.079574 2.165331
|
|||
|
2 0.600512 16.340764
|
|||
|
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= 0.600512
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.079554 2.164761
|
|||
|
2 0.600195 16.332142
|
|||
|
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= 0.600195
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.079554 2.164769
|
|||
|
2 0.600203 16.332348
|
|||
|
|
|||
|
Converged root to diff. -0.000008 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -198.500693512905713
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.1648 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3901 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1294 % / 2.4805 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1086
|
|||
|
|
|||
|
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 | 13 | | 0.982455 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.138708 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9922
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197373
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032311
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.3323 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 21.8203 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.3942 % / 76.7855 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5283
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 6 | | -0.157916 |
|
|||
|
| 5 6 | 1 1 | 13 | | 0.433568 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.854956 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9715
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.093424
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.176839
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.079554
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.080452 2.189212
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.080452
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.080452 2.189210
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -199.020444295360647
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.1892 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4650 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1293 % / 2.4057 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2006
|
|||
|
|
|||
|
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 | 13 | | 0.982840 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.136170 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9922
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197449
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031843
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1368
|
|||
|
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= 1.227204
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1130833521 3.0771545407
|
|||
|
2 0.6534326136 17.7808059033
|
|||
|
3 1.1047127778 30.0607638371
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -198.987812918076315
|
|||
|
@@ 3 2 -198.447463656561808
|
|||
|
@@ 3 3 -197.996183492383381
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.0772 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.1324 %
|
|||
|
|
|||
|
Double Excitation Contribution : 13.8676 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.4922
|
|||
|
|
|||
|
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 | 14 | | 0.925090 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.345830 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9876
|
|||
|
|
|||
|
Printed all single excitations greater than 0.185615
|
|||
|
|
|||
|
Printed all double excitations greater than 0.074479
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.7808 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 10.8603 %
|
|||
|
|
|||
|
Double Excitation Contribution : 89.1397 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3490
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 7 | | 0.082806 |
|
|||
|
| 5 7 | 1 1 | 14 | | -0.316166 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.914980 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9716
|
|||
|
|
|||
|
Printed all single excitations greater than 0.065910
|
|||
|
|
|||
|
Printed all double excitations greater than 0.188828
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.0608 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.7277 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.2723 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0856
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 7 | | 0.054182 |
|
|||
|
| 5 7 | 1 1 | 14 | | -0.045676 |
|
|||
|
| 5 7 | 3 1 | 16 | | -0.036054 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.815493 |
|
|||
|
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.541898 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
Printed all single excitations greater than 0.017061
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199271
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.104713
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.113466 3.087558
|
|||
|
2 0.657369 17.887926
|
|||
|
3 1.107759 30.143651
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.107759
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.113457 3.087318
|
|||
|
2 0.657275 17.885359
|
|||
|
3 1.107685 30.141647
|
|||
|
|
|||
|
Converged root to diff. 0.000074 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -197.993211100753257
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.0873 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.2734 %
|
|||
|
|
|||
|
Double Excitation Contribution : 13.7266 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5070
|
|||
|
|
|||
|
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 | 14 | | 0.925852 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.343853 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9876
|
|||
|
|
|||
|
Printed all single excitations greater than 0.185767
|
|||
|
|
|||
|
Printed all double excitations greater than 0.074099
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.8854 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 10.8322 %
|
|||
|
|
|||
|
Double Excitation Contribution : 89.1678 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3485
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 7 | | 0.083113 |
|
|||
|
| 5 7 | 1 1 | 14 | | -0.315548 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.914770 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9712
|
|||
|
|
|||
|
Printed all single excitations greater than 0.065825
|
|||
|
|
|||
|
Printed all double excitations greater than 0.188857
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.1416 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.7342 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.2658 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0860
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 7 | | 0.054546 |
|
|||
|
| 5 7 | 1 1 | 14 | | -0.045951 |
|
|||
|
| 5 7 | 3 1 | 16 | | -0.036165 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.814648 |
|
|||
|
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.542881 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9822
|
|||
|
|
|||
|
Printed all single excitations greater than 0.017137
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199264
|
|||
|
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= 0.657275
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.114740 3.122234
|
|||
|
2 0.669581 18.220219
|
|||
|
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= 0.669581
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.114706 3.121317
|
|||
|
2 0.669285 18.212171
|
|||
|
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= 0.669285
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.114707 3.121337
|
|||
|
2 0.669292 18.212371
|
|||
|
|
|||
|
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -198.431603937266374
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.1213 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.7062 %
|
|||
|
|
|||
|
Double Excitation Contribution : 13.2938 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5539
|
|||
|
|
|||
|
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 | 14 | | 0.928182 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.337709 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186232
|
|||
|
|
|||
|
Printed all double excitations greater than 0.072921
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2124 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 10.7245 %
|
|||
|
|
|||
|
Double Excitation Contribution : 89.2755 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3466
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 7 | | 0.084098 |
|
|||
|
| 5 7 | 1 1 | 14 | | -0.313283 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.914295 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9701
|
|||
|
|
|||
|
Printed all single excitations greater than 0.065496
|
|||
|
|
|||
|
Printed all double excitations greater than 0.188971
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.114707
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.116056 3.158039
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.116056
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.116053 3.157961
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -198.984843325625349
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.1580 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.1200 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.8800 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.6008
|
|||
|
|
|||
|
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 | 14 | | 0.930405 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.331731 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9878
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186676
|
|||
|
|
|||
|
Printed all double excitations greater than 0.071777
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2717
|
|||
|
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= 1.173061
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.0783920062 2.1331549993
|
|||
|
2 0.5835605448 15.8794901944
|
|||
|
3 1.0434554361 28.3938667766
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -199.022504263950566
|
|||
|
@@ 3 2 -198.517335725335244
|
|||
|
@@ 3 3 -198.057440834076061
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.1332 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2758 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1295 % / 2.5947 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9756
|
|||
|
|
|||
|
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 | 14 | | 0.981870 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.142490 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9922
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197257
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033010
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8795 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 21.8304 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.3704 % / 76.7991 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5285
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 7 | | -0.154695 |
|
|||
|
| 5 7 | 1 1 | 14 | | 0.435687 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.856430 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9733
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.093446
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.176827
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.3939 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.9913 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4577 % / 97.5510 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1425
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 7 | | -0.070172 |
|
|||
|
| 5 7 | 1 1 | 14 | | 0.077617 |
|
|||
|
| 5 7 | 2 1 | 15 | | 0.033511 |
|
|||
|
| 5 7 | 3 1 | 16 | | 0.073340 |
|
|||
|
| 5 7 | 5 1 | 18 | | -0.037478 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.910679 |
|
|||
|
| 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | -0.347824 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.028223
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197999
|
|||
|
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= 1.043455
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.078671 2.140749
|
|||
|
2 0.587817 15.995325
|
|||
|
3 1.047149 28.494365
|
|||
|
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= 1.047149
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.078664 2.140558
|
|||
|
2 0.587700 15.992122
|
|||
|
3 1.047046 28.491578
|
|||
|
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= 1.047046
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.078664 2.140561
|
|||
|
2 0.587703 15.992207
|
|||
|
3 1.047049 28.491654
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -198.053847236799243
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.1406 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3048 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1294 % / 2.5657 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0086
|
|||
|
|
|||
|
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 | 14 | | 0.982019 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.141538 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9922
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197286
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032834
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9922 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 21.8422 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.3766 % / 76.7812 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5286
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 7 | | -0.155487 |
|
|||
|
| 5 7 | 1 1 | 14 | | 0.435329 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.855967 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9728
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.093471
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.176814
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.4917 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.0090 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4610 % / 97.5300 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1432
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 7 | | -0.071201 |
|
|||
|
| 5 7 | 1 1 | 14 | | 0.078064 |
|
|||
|
| 5 7 | 2 1 | 15 | | 0.032390 |
|
|||
|
| 5 7 | 3 1 | 16 | | 0.073554 |
|
|||
|
| 5 7 | 5 1 | 18 | | -0.037532 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.908961 |
|
|||
|
| 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | -0.351605 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9843
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.028348
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197981
|
|||
|
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= 0.587703
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.079574 2.165331
|
|||
|
2 0.600512 16.340764
|
|||
|
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= 0.600512
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.079554 2.164761
|
|||
|
2 0.600195 16.332142
|
|||
|
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= 0.600195
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.079554 2.164769
|
|||
|
2 0.600203 16.332348
|
|||
|
|
|||
|
Converged root to diff. -0.000008 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -198.500693512905684
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.1648 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3901 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1294 % / 2.4805 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1086
|
|||
|
|
|||
|
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 | 14 | | 0.982455 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.138708 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9922
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197373
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032311
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.3323 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 21.8203 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.3942 % / 76.7855 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5283
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 7 | | -0.157916 |
|
|||
|
| 5 7 | 1 1 | 14 | | 0.433568 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.854956 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9715
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.093424
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.176839
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.079554
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.080452 2.189212
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.080452
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.080452 2.189210
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -199.020444295360647
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.1892 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4650 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1293 % / 2.4057 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2006
|
|||
|
|
|||
|
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 | 14 | | 0.982840 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.136170 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9922
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197449
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031843
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1272
|
|||
|
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= 1.482389
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2134841965 5.8092004944
|
|||
|
2 0.6071942183 16.5225951631
|
|||
|
3 1.4754849333 40.1499874158
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -198.887412073612921
|
|||
|
@@ 4 2 -198.493702051878302
|
|||
|
@@ 4 3 -197.625411336844735
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.8092 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0191 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9809 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0138
|
|||
|
|
|||
|
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 | 5 | | -0.004487 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.004487 |
|
|||
|
| 6 7 | 1 1 | 10 | | 0.007635 |
|
|||
|
| 6 7 | 2 1 | 11 | | 0.003771 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.007635 |
|
|||
|
| 7 6 | 2 1 | 9 | | 0.003771 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.871281 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.478850 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9943
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002765
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199981
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5226 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0376 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9624 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0194
|
|||
|
|
|||
|
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 | 5 | | 0.011078 |
|
|||
|
| 2 3 | 2 1 | 6 | | 0.004485 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.011078 |
|
|||
|
| 3 2 | 2 1 | 4 | | 0.004485 |
|
|||
|
| 6 7 | 1 1 | 10 | | 0.006262 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.006262 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.474130 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.866865 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9882
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003880
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199962
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.1500 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.7603 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.2397 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5795
|
|||
|
|
|||
|
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 | 5 | | -0.648937 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.648937 |
|
|||
|
| 6 7 | 1 1 | 10 | | -0.206583 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.206583 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.076021 |
|
|||
|
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.076021 |
|
|||
|
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.148028 |
|
|||
|
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.148028 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192624
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053813
|
|||
|
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= 1.475485
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.213712 5.815410
|
|||
|
2 0.607827 16.539811
|
|||
|
3 1.475498 40.150331
|
|||
|
|
|||
|
Converged root to diff. -0.000013 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -197.625398723654399
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.8154 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0191 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9809 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0138
|
|||
|
|
|||
|
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 | 5 | | -0.004489 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.004489 |
|
|||
|
| 6 7 | 1 1 | 10 | | 0.007639 |
|
|||
|
| 6 7 | 2 1 | 11 | | 0.003770 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.007639 |
|
|||
|
| 7 6 | 2 1 | 9 | | 0.003770 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.871122 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.479136 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9943
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002766
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199981
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5398 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0378 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9622 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0194
|
|||
|
|
|||
|
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 | 5 | | 0.011102 |
|
|||
|
| 2 3 | 2 1 | 6 | | 0.004485 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.011102 |
|
|||
|
| 3 2 | 2 1 | 4 | | 0.004485 |
|
|||
|
| 6 7 | 1 1 | 10 | | 0.006279 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.006279 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.474390 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.866683 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9882
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003888
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199962
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.1503 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.7645 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.2355 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5806
|
|||
|
|
|||
|
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 | 5 | | -0.648964 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.648964 |
|
|||
|
| 6 7 | 1 1 | 10 | | -0.206549 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.206549 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.076018 |
|
|||
|
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.076018 |
|
|||
|
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.147971 |
|
|||
|
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.147971 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192629
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053798
|
|||
|
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= 0.607827
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.236548 6.436799
|
|||
|
2 0.666361 18.132614
|
|||
|
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= 0.666361
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.235289 6.402552
|
|||
|
2 0.663375 18.051360
|
|||
|
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= 0.663375
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.235354 6.404321
|
|||
|
2 0.663530 18.055572
|
|||
|
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= 0.663530
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.235351 6.404229
|
|||
|
2 0.663522 18.055353
|
|||
|
|
|||
|
Converged root to diff. 0.000008 for root 2 in 5 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -198.437374233891234
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4042 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0204 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9796 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0143
|
|||
|
|
|||
|
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 | 5 | | -0.004760 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.004760 |
|
|||
|
| 6 7 | 1 1 | 10 | | 0.007897 |
|
|||
|
| 6 7 | 2 1 | 11 | | 0.003718 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.007897 |
|
|||
|
| 7 6 | 2 1 | 9 | | 0.003718 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.858676 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.500931 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9942
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002858
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199980
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.0554 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0511 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9489 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0226
|
|||
|
|
|||
|
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 | 5 | | 0.012923 |
|
|||
|
| 2 3 | 2 1 | 6 | | 0.004556 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.012923 |
|
|||
|
| 3 2 | 2 1 | 4 | | 0.004556 |
|
|||
|
| 6 7 | 1 1 | 10 | | 0.007814 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.007814 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.493685 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.852098 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004522
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199949
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.235351
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.243879 6.636280
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.243879
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.243723 6.632045
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.243723
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.243726 6.632122
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 1 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -198.857170247792681
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6321 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0209 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9791 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0145
|
|||
|
|
|||
|
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 | 5 | | -0.004855 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.004855 |
|
|||
|
| 6 7 | 1 1 | 10 | | 0.007992 |
|
|||
|
| 6 7 | 2 1 | 11 | | 0.003703 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.007992 |
|
|||
|
| 7 6 | 2 1 | 9 | | 0.003703 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.854969 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.507183 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9942
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002891
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199979
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2533
|
|||
|
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= 1.428268
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2003516693 5.4518462505
|
|||
|
2 0.5266510975 14.3309053579
|
|||
|
3 1.4206605893 38.6581411285
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -198.900544600836071
|
|||
|
@@ 4 2 -198.574245172665144
|
|||
|
@@ 4 3 -197.680235680797239
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.4518 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0742 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0405 % / 99.8853 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0273
|
|||
|
|
|||
|
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 | 5 | | 0.007409 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.007409 |
|
|||
|
| 6 7 | 1 1 | 10 | | -0.015688 |
|
|||
|
| 6 7 | 2 1 | 11 | | -0.007901 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.015688 |
|
|||
|
| 7 6 | 2 1 | 9 | | 0.007901 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.909473 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.399663 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9938
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005449
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199926
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3309 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1315 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0625 % / 99.8060 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0363
|
|||
|
|
|||
|
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 | 5 | | -0.021509 |
|
|||
|
| 2 3 | 2 1 | 6 | | -0.009009 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.021509 |
|
|||
|
| 3 2 | 2 1 | 4 | | 0.009009 |
|
|||
|
| 6 7 | 1 1 | 10 | | -0.009828 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.009828 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.394401 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.905736 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007252
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199868
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.6581 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8920 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2364 % / 1.8716 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8146
|
|||
|
|
|||
|
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 | 5 | | 0.628148 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.628148 |
|
|||
|
| 6 7 | 1 1 | 10 | | 0.307816 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.307816 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.060768 |
|
|||
|
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.060768 |
|
|||
|
| 8 6 2 1 | 1 1 1 2 | 5 3 | (-) 668 | -0.029555 |
|
|||
|
| 7 5 1 2 | 1 2 2 1 | 3 6 | (-) 723 | 0.029555 |
|
|||
|
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.057146 |
|
|||
|
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.057146 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9971
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197881
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029038
|
|||
|
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= 1.420661
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.200636 5.459582
|
|||
|
2 0.527318 14.349061
|
|||
|
3 1.420673 38.658467
|
|||
|
|
|||
|
Converged root to diff. -0.000012 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -197.680223715073055
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.4596 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0743 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0405 % / 99.8852 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0273
|
|||
|
|
|||
|
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 | 5 | | 0.007417 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.007417 |
|
|||
|
| 6 7 | 1 1 | 10 | | -0.015697 |
|
|||
|
| 6 7 | 2 1 | 11 | | -0.007900 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.015697 |
|
|||
|
| 7 6 | 2 1 | 9 | | 0.007900 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.909236 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.400198 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9938
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005452
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199926
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3491 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1320 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0625 % / 99.8055 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0364
|
|||
|
|
|||
|
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 | 5 | | -0.021548 |
|
|||
|
| 2 3 | 2 1 | 6 | | -0.009010 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.021548 |
|
|||
|
| 3 2 | 2 1 | 4 | | 0.009010 |
|
|||
|
| 6 7 | 1 1 | 10 | | -0.009866 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.009866 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.394909 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.905472 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007265
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199868
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.6585 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8930 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2360 % / 1.8711 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8161
|
|||
|
|
|||
|
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 | 5 | | 0.628166 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.628166 |
|
|||
|
| 6 7 | 1 1 | 10 | | 0.307788 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.307788 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.060758 |
|
|||
|
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.060758 |
|
|||
|
| 8 6 2 1 | 1 1 1 2 | 5 3 | (-) 668 | -0.029555 |
|
|||
|
| 7 5 1 2 | 1 2 2 1 | 3 6 | (-) 723 | 0.029555 |
|
|||
|
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.057133 |
|
|||
|
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.057133 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9972
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197882
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029031
|
|||
|
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= 0.527318
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.226273 6.157198
|
|||
|
2 0.585305 15.926972
|
|||
|
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= 0.585305
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.224952 6.121245
|
|||
|
2 0.582451 15.849294
|
|||
|
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= 0.582451
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.225017 6.123037
|
|||
|
2 0.582593 15.853171
|
|||
|
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= 0.582593
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.225014 6.122947
|
|||
|
2 0.582586 15.852977
|
|||
|
|
|||
|
Converged root to diff. 0.000007 for root 2 in 5 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -198.518310055112636
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1229 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0798 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0395 % / 99.8806 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0283
|
|||
|
|
|||
|
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 | 5 | | 0.008015 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.008015 |
|
|||
|
| 6 7 | 1 1 | 10 | | -0.016288 |
|
|||
|
| 6 7 | 2 1 | 11 | | -0.007755 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.016288 |
|
|||
|
| 7 6 | 2 1 | 9 | | 0.007755 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.891545 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.437874 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9937
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005651
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199920
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8530 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1786 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0631 % / 99.7583 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0423
|
|||
|
|
|||
|
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 | 5 | | -0.024887 |
|
|||
|
| 2 3 | 2 1 | 6 | | -0.009120 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.024887 |
|
|||
|
| 3 2 | 2 1 | 4 | | 0.009120 |
|
|||
|
| 6 7 | 1 1 | 10 | | -0.013031 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.013031 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.430032 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.885524 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9853
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008451
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199821
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.225014
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.232635 6.330307
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.232635
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.232485 6.326241
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.232485
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.232488 6.326322
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 1 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -198.868408218404738
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3263 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0815 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0393 % / 99.8792 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0286
|
|||
|
|
|||
|
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 | 5 | | 0.008184 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.008184 |
|
|||
|
| 6 7 | 1 1 | 10 | | -0.016460 |
|
|||
|
| 6 7 | 2 1 | 11 | | -0.007720 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.016460 |
|
|||
|
| 7 6 | 2 1 | 9 | | 0.007720 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.887119 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.446699 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005709
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199918
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1468
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.864310
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5166879550 14.0597944608
|
|||
|
2 0.6223117519 16.9339641795
|
|||
|
3 0.6890757505 18.7507049957
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.584208315114296
|
|||
|
@@ 5 2 -198.478584518230974
|
|||
|
@@ 5 3 -198.411820519671721
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0598 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.2009 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.7991 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2194
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.931954 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.074439 |
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.130851 |
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.156267 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.156267 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9696
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190998
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059326
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9340 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0478 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9522 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0219
|
|||
|
|
|||
|
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 | 22 | | 0.011556 |
|
|||
|
| 3 7 | 1 1 | 24 | | -0.011556 |
|
|||
|
| 6 2 | 1 1 | 13 | | 0.008828 |
|
|||
|
| 7 3 | 1 1 | 15 | | -0.008828 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.696346 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.696346 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004373
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199952
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7507 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 6.1046 %
|
|||
|
|
|||
|
Double Excitation Contribution : 93.8954 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2550
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 1 | 1 | | -0.155354 |
|
|||
|
| 5 1 | 1 2 | 7 | | -0.189780 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.661436 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.661436 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9670
|
|||
|
|
|||
|
Printed all single excitations greater than 0.049415
|
|||
|
|
|||
|
Printed all double excitations greater than 0.193799
|
|||
|
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= 0.689076
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.518984 14.122263
|
|||
|
2 0.632507 17.211390
|
|||
|
3 0.697860 18.989741
|
|||
|
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= 0.697860
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.518877 14.119367
|
|||
|
2 0.632022 17.198194
|
|||
|
3 0.697442 18.978364
|
|||
|
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= 0.697442
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.518882 14.119502
|
|||
|
2 0.632045 17.198827
|
|||
|
3 0.697462 18.978910
|
|||
|
|
|||
|
Converged root to diff. -0.000020 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -198.403434149797619
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1195 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.4618 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.5382 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2729
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.932954 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.075297 |
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.131928 |
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.151276 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.151276 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9691
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191271
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058440
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1988 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0504 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9496 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0224
|
|||
|
|
|||
|
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 | 22 | | 0.011925 |
|
|||
|
| 3 7 | 1 1 | 24 | | -0.011925 |
|
|||
|
| 6 2 | 1 1 | 13 | | 0.009042 |
|
|||
|
| 7 3 | 1 1 | 15 | | -0.009042 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.695937 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.695937 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004488
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199950
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.9789 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 5.8333 %
|
|||
|
|
|||
|
Double Excitation Contribution : 94.1667 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2489
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 1 | 1 | | -0.157758 |
|
|||
|
| 5 1 | 1 2 | 7 | | -0.180600 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.662152 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.662152 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9666
|
|||
|
|
|||
|
Printed all single excitations greater than 0.048305
|
|||
|
|
|||
|
Printed all double excitations greater than 0.194079
|
|||
|
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= 0.632045
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.519670 14.140936
|
|||
|
2 0.635595 17.295410
|
|||
|
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= 0.635595
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.519630 14.139846
|
|||
|
2 0.635406 17.290265
|
|||
|
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= 0.635406
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.519632 14.139904
|
|||
|
2 0.635416 17.290541
|
|||
|
|
|||
|
Converged root to diff. -0.000010 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -198.465480556688334
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1399 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.5502 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.4498 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2916
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.933284 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.075594 |
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.132293 |
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.149538 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.149538 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9690
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191364
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058137
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.2905 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0512 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9488 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0226
|
|||
|
|
|||
|
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 | 22 | | 0.012049 |
|
|||
|
| 3 7 | 1 1 | 24 | | -0.012049 |
|
|||
|
| 6 2 | 1 1 | 13 | | 0.009112 |
|
|||
|
| 7 3 | 1 1 | 15 | | -0.009112 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.695795 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.695795 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004526
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199949
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.519632
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.520944 14.175597
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.520944
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.520930 14.175224
|
|||
|
|
|||
|
Converged root to diff. 0.000014 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -198.579966360904137
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1752 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6875 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3125 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3212
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.933787 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.076080 |
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.132865 |
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.146793 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.146793 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9688
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191507
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057663
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2911
|
|||
|
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= 1.025555
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1682430251 4.5781255955
|
|||
|
2 0.2571030887 6.9961309278
|
|||
|
3 1.0177205833 27.6935858115
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.932653245078967
|
|||
|
@@ 5 2 -198.843793181450053
|
|||
|
@@ 5 3 -198.083175686803429
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5781 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5302 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0891 % / 0.3807 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.5557
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.992592 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014078 |
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.013737 |
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.016167 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.016167 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199530
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013708
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9961 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.8587 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0391 % / 99.1022 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0931
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | -0.086823 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.700247 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.700247 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9941
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.018534
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199139
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.6936 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9666 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1055 % / 4.9280 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3436
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 1 | 1 | | -0.964704 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.199942 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194902
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044871
|
|||
|
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= 1.017721
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.168253 4.578399
|
|||
|
2 0.257277 7.000851
|
|||
|
3 1.017723 27.693660
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -198.083172967465998
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5784 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5304 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0891 % / 0.3805 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.5588
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.992593 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014078 |
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.013737 |
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.016136 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.016136 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199530
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013705
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0009 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.8560 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0391 % / 99.1049 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0929
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | -0.086667 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.700256 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.700256 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9941
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.018505
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199142
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.6937 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9666 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1055 % / 4.9280 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3436
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 1 | 1 | | -0.964704 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.199942 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194902
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044871
|
|||
|
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= 0.257277
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.169157 4.602991
|
|||
|
2 0.271827 7.396795
|
|||
|
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= 0.271827
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.169144 4.602630
|
|||
|
2 0.271586 7.390225
|
|||
|
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= 0.271586
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.169144 4.602636
|
|||
|
2 0.271590 7.390335
|
|||
|
|
|||
|
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -198.829306465744907
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6026 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5456 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0889 % / 0.3655 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.8013
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.992655 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014043 |
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.013655 |
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.013913 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.013913 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9930
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199545
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013482
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3903 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6829 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0384 % / 99.2787 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0829
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | -0.075702 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.700881 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.700881 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9941
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.016528
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199316
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.169144
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.169245 4.605394
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.169245
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.169245 4.605391
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -198.931651250258454
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6054 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5460 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0888 % / 0.3652 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.8071
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.992657 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014041 |
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.013647 |
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.013891 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.013891 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9930
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199545
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013476
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1368
|
|||
|
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= 1.213932
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1752616711 4.7691126692
|
|||
|
2 0.5887771441 16.0214410809
|
|||
|
3 1.0981330071 29.8817191708
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -198.925634599052501
|
|||
|
@@ 6 2 -198.512119126083718
|
|||
|
@@ 6 3 -198.002763263002691
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7691 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 73.3591 %
|
|||
|
|
|||
|
Double Excitation Contribution : 26.6409 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.6594
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 5 | | 0.853918 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.496192 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9876
|
|||
|
|
|||
|
Printed all single excitations greater than 0.171300
|
|||
|
|
|||
|
Printed all double excitations greater than 0.103230
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0214 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 22.8222 %
|
|||
|
|
|||
|
Double Excitation Contribution : 77.1778 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5438
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 5 | | -0.467237 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.853092 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
Printed all single excitations greater than 0.095545
|
|||
|
|
|||
|
Printed all double excitations greater than 0.175702
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.8817 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.7905 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.2095 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0893
|
|||
|
|
|||
|
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 | 15 | | 0.066549 |
|
|||
|
| 5 2 | 1 1 | 5 | | -0.041841 |
|
|||
|
| 5 2 | 3 1 | 7 | | -0.027647 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.675887 |
|
|||
|
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.718536 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9900
|
|||
|
|
|||
|
Printed all single excitations greater than 0.017782
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199208
|
|||
|
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= 1.098133
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.175931 4.787335
|
|||
|
2 0.592256 16.116105
|
|||
|
3 1.100797 29.954197
|
|||
|
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= 1.100797
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.175916 4.786929
|
|||
|
2 0.592177 16.113959
|
|||
|
3 1.100737 29.952570
|
|||
|
|
|||
|
Converged root to diff. 0.000060 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -198.000159536246230
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7869 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 73.7081 %
|
|||
|
|
|||
|
Double Excitation Contribution : 26.2919 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.6743
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 5 | | 0.855956 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.492703 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9876
|
|||
|
|
|||
|
Printed all single excitations greater than 0.171707
|
|||
|
|
|||
|
Printed all double excitations greater than 0.102551
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1140 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 22.6724 %
|
|||
|
|
|||
|
Double Excitation Contribution : 77.3276 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5415
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 5 | | -0.465525 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.853690 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9724
|
|||
|
|
|||
|
Printed all single excitations greater than 0.095231
|
|||
|
|
|||
|
Printed all double excitations greater than 0.175872
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.9526 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.7982 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.2018 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0897
|
|||
|
|
|||
|
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 | 15 | | 0.066918 |
|
|||
|
| 5 2 | 1 1 | 5 | | -0.042102 |
|
|||
|
| 5 2 | 3 1 | 7 | | -0.027719 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.676244 |
|
|||
|
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.718095 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9899
|
|||
|
|
|||
|
Printed all single excitations greater than 0.017868
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199200
|
|||
|
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= 0.592177
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.178504 4.857329
|
|||
|
2 0.605024 16.463535
|
|||
|
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= 0.605024
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.178443 4.855686
|
|||
|
2 0.604741 16.455853
|
|||
|
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= 0.604741
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.178444 4.855721
|
|||
|
2 0.604748 16.456027
|
|||
|
|
|||
|
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -198.496148403486217
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8557 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 74.9508 %
|
|||
|
|
|||
|
Double Excitation Contribution : 25.0492 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.7298
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 5 | | 0.863172 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.480070 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
Printed all single excitations greater than 0.173148
|
|||
|
|
|||
|
Printed all double excitations greater than 0.100098
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4560 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 22.0958 %
|
|||
|
|
|||
|
Double Excitation Contribution : 77.9042 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5326
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 5 | | -0.458906 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.856109 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9713
|
|||
|
|
|||
|
Printed all single excitations greater than 0.094012
|
|||
|
|
|||
|
Printed all double excitations greater than 0.176527
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.178444
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.180258 4.905079
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.180258
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.180251 4.904889
|
|||
|
|
|||
|
Converged root to diff. 0.000007 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -198.920644916662496
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.9049 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 75.7563 %
|
|||
|
|
|||
|
Double Excitation Contribution : 24.2437 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.7677
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 5 | | 0.867816 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.471702 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
Printed all single excitations greater than 0.174076
|
|||
|
|
|||
|
Printed all double excitations greater than 0.098476
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2717
|
|||
|
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= 1.235497
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1647546278 4.4832014768
|
|||
|
2 0.4959966454 13.4967552838
|
|||
|
3 1.1154593652 30.3531933559
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -198.936141642359757
|
|||
|
@@ 6 2 -198.604899624775271
|
|||
|
@@ 6 3 -197.985436904979309
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4832 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0686 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0975 % / 5.8340 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9824
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 5 | | 0.966010 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.230615 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9932
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193978
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048709
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4968 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 43.1192 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.9571 % / 55.9238 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8707
|
|||
|
|
|||
|
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 | 15 | | 0.152678 |
|
|||
|
| 5 2 | 1 1 | 5 | | -0.634510 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.728453 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9780
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.131330
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.150839
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.3532 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.6462 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5416 % / 96.8122 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1649
|
|||
|
|
|||
|
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 | 14 | | -0.043882 |
|
|||
|
| 1 6 | 2 1 | 15 | | 0.127001 |
|
|||
|
| 5 2 | 1 1 | 5 | | -0.042825 |
|
|||
|
| 5 2 | 3 1 | 7 | | -0.057943 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.623021 |
|
|||
|
| 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.748782 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.032535
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197336
|
|||
|
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= 1.115459
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.165239 4.496374
|
|||
|
2 0.500053 13.607136
|
|||
|
3 1.118308 30.430721
|
|||
|
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= 1.118308
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.165232 4.496194
|
|||
|
2 0.499963 13.604678
|
|||
|
3 1.118245 30.428995
|
|||
|
|
|||
|
Converged root to diff. 0.000063 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -197.982651255541043
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4962 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.1888 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0976 % / 5.7136 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0259
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 5 | | 0.966632 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.228026 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9932
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194102
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048213
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6047 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 42.9020 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.9632 % / 56.1347 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8668
|
|||
|
|
|||
|
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 | 15 | | 0.153615 |
|
|||
|
| 5 2 | 1 1 | 5 | | -0.632476 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.729609 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.130999
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.151126
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.4290 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.6768 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5436 % / 96.7796 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1658
|
|||
|
|
|||
|
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 | 14 | | -0.044018 |
|
|||
|
| 1 6 | 2 1 | 15 | | 0.128090 |
|
|||
|
| 5 2 | 1 1 | 5 | | -0.043123 |
|
|||
|
| 5 2 | 3 1 | 7 | | -0.058008 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.624533 |
|
|||
|
| 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.747237 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.032722
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197305
|
|||
|
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= 0.499963
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.167404 4.555284
|
|||
|
2 0.516943 14.066739
|
|||
|
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= 0.516943
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.167352 4.553873
|
|||
|
2 0.516547 14.055965
|
|||
|
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= 0.516547
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.167353 4.553893
|
|||
|
2 0.516556 14.056210
|
|||
|
|
|||
|
Converged root to diff. -0.000009 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -198.584340047013455
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5539 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6526 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0985 % / 5.2489 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2072
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 5 | | 0.969025 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.217747 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9932
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194579
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046249
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0562 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 41.9194 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.9875 % / 57.0930 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8496
|
|||
|
|
|||
|
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 | 15 | | 0.157478 |
|
|||
|
| 5 2 | 1 1 | 5 | | -0.623315 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.734989 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.129490
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.152421
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.167353
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.168389 4.582096
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.168389
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.168389 4.582106
|
|||
|
|
|||
|
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 -198.932506966570941
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5821 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8450 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0989 % / 5.0562 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2893
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 5 | | 0.970016 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.213339 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9932
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194777
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045409
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1368
|
|||
|
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= 1.213932
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1752616711 4.7691126692
|
|||
|
2 0.5887771441 16.0214410809
|
|||
|
3 1.0981330071 29.8817191708
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -198.925634599052501
|
|||
|
@@ 7 2 -198.512119126083718
|
|||
|
@@ 7 3 -198.002763263002691
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7691 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 73.3591 %
|
|||
|
|
|||
|
Double Excitation Contribution : 26.6409 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.6594
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 6 | | 0.853918 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.496192 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9876
|
|||
|
|
|||
|
Printed all single excitations greater than 0.171300
|
|||
|
|
|||
|
Printed all double excitations greater than 0.103230
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0214 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 22.8222 %
|
|||
|
|
|||
|
Double Excitation Contribution : 77.1778 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5438
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 6 | | -0.467237 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.853092 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
Printed all single excitations greater than 0.095545
|
|||
|
|
|||
|
Printed all double excitations greater than 0.175702
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.8817 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.7905 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.2095 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0893
|
|||
|
|
|||
|
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 | 16 | | 0.066549 |
|
|||
|
| 5 3 | 1 1 | 6 | | -0.041841 |
|
|||
|
| 5 3 | 3 1 | 8 | | -0.027647 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.675887 |
|
|||
|
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.718536 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9900
|
|||
|
|
|||
|
Printed all single excitations greater than 0.017782
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199208
|
|||
|
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= 1.098133
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.175931 4.787335
|
|||
|
2 0.592256 16.116105
|
|||
|
3 1.100797 29.954197
|
|||
|
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= 1.100797
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.175916 4.786929
|
|||
|
2 0.592177 16.113959
|
|||
|
3 1.100737 29.952570
|
|||
|
|
|||
|
Converged root to diff. 0.000060 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -198.000159536246230
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7869 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 73.7081 %
|
|||
|
|
|||
|
Double Excitation Contribution : 26.2919 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.6743
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 6 | | 0.855956 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.492703 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9876
|
|||
|
|
|||
|
Printed all single excitations greater than 0.171707
|
|||
|
|
|||
|
Printed all double excitations greater than 0.102551
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1140 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 22.6724 %
|
|||
|
|
|||
|
Double Excitation Contribution : 77.3276 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5415
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 6 | | -0.465525 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.853690 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9724
|
|||
|
|
|||
|
Printed all single excitations greater than 0.095231
|
|||
|
|
|||
|
Printed all double excitations greater than 0.175872
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.9526 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.7982 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.2018 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0897
|
|||
|
|
|||
|
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 | 16 | | 0.066918 |
|
|||
|
| 5 3 | 1 1 | 6 | | -0.042102 |
|
|||
|
| 5 3 | 3 1 | 8 | | -0.027719 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.676244 |
|
|||
|
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.718095 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9899
|
|||
|
|
|||
|
Printed all single excitations greater than 0.017868
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199200
|
|||
|
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= 0.592177
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.178504 4.857329
|
|||
|
2 0.605024 16.463535
|
|||
|
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= 0.605024
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.178443 4.855686
|
|||
|
2 0.604741 16.455853
|
|||
|
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= 0.604741
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.178444 4.855721
|
|||
|
2 0.604748 16.456027
|
|||
|
|
|||
|
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -198.496148403486217
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8557 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 74.9508 %
|
|||
|
|
|||
|
Double Excitation Contribution : 25.0492 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.7298
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 6 | | 0.863172 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.480070 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
Printed all single excitations greater than 0.173148
|
|||
|
|
|||
|
Printed all double excitations greater than 0.100098
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4560 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 22.0958 %
|
|||
|
|
|||
|
Double Excitation Contribution : 77.9042 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5326
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 6 | | -0.458906 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.856109 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9713
|
|||
|
|
|||
|
Printed all single excitations greater than 0.094012
|
|||
|
|
|||
|
Printed all double excitations greater than 0.176527
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.178444
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.180258 4.905079
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.180258
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.180251 4.904889
|
|||
|
|
|||
|
Converged root to diff. 0.000007 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -198.920644916662496
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.9049 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 75.7563 %
|
|||
|
|
|||
|
Double Excitation Contribution : 24.2437 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.7677
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 6 | | 0.867816 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.471702 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
Printed all single excitations greater than 0.174076
|
|||
|
|
|||
|
Printed all double excitations greater than 0.098476
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2717
|
|||
|
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= 1.235497
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1647546278 4.4832014768
|
|||
|
2 0.4959966454 13.4967552838
|
|||
|
3 1.1154593652 30.3531933559
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -198.936141642359757
|
|||
|
@@ 7 2 -198.604899624775271
|
|||
|
@@ 7 3 -197.985436904979309
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4832 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0686 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0975 % / 5.8340 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9824
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 6 | | 0.966010 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.230615 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9932
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193978
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048709
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4968 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 43.1192 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.9571 % / 55.9238 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8707
|
|||
|
|
|||
|
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 | 16 | | 0.152678 |
|
|||
|
| 5 3 | 1 1 | 6 | | -0.634510 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.728453 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9780
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.131330
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.150839
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.3532 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.6462 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5416 % / 96.8122 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1649
|
|||
|
|
|||
|
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 | 15 | | -0.043882 |
|
|||
|
| 1 7 | 2 1 | 16 | | 0.127001 |
|
|||
|
| 5 3 | 1 1 | 6 | | -0.042825 |
|
|||
|
| 5 3 | 3 1 | 8 | | -0.057943 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.623021 |
|
|||
|
| 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.748782 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.032535
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197336
|
|||
|
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= 1.115459
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.165239 4.496374
|
|||
|
2 0.500053 13.607136
|
|||
|
3 1.118308 30.430721
|
|||
|
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= 1.118308
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.165232 4.496194
|
|||
|
2 0.499963 13.604678
|
|||
|
3 1.118245 30.428995
|
|||
|
|
|||
|
Converged root to diff. 0.000063 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -197.982651255541043
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4962 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.1888 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0976 % / 5.7136 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0259
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 6 | | 0.966632 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.228026 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9932
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194102
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048213
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6047 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 42.9020 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.9632 % / 56.1347 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8668
|
|||
|
|
|||
|
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 | 16 | | 0.153615 |
|
|||
|
| 5 3 | 1 1 | 6 | | -0.632476 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.729609 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.130999
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.151126
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.4290 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.6768 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5436 % / 96.7796 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1658
|
|||
|
|
|||
|
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 | 15 | | -0.044018 |
|
|||
|
| 1 7 | 2 1 | 16 | | 0.128090 |
|
|||
|
| 5 3 | 1 1 | 6 | | -0.043123 |
|
|||
|
| 5 3 | 3 1 | 8 | | -0.058008 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.624533 |
|
|||
|
| 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.747237 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.032722
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197305
|
|||
|
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= 0.499963
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.167404 4.555284
|
|||
|
2 0.516943 14.066739
|
|||
|
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= 0.516943
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.167352 4.553873
|
|||
|
2 0.516547 14.055965
|
|||
|
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= 0.516547
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.167353 4.553893
|
|||
|
2 0.516556 14.056210
|
|||
|
|
|||
|
Converged root to diff. -0.000009 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -198.584340047013455
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5539 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6526 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0985 % / 5.2489 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2072
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 6 | | 0.969025 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.217747 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9932
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194579
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046249
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0562 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 41.9194 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.9875 % / 57.0930 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8496
|
|||
|
|
|||
|
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 | 16 | | 0.157478 |
|
|||
|
| 5 3 | 1 1 | 6 | | -0.623315 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.734989 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.129490
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.152421
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.167353
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.168389 4.582096
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.168389
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.168389 4.582106
|
|||
|
|
|||
|
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 -198.932506966570941
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5821 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8450 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0989 % / 5.0562 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2893
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 6 | | 0.970016 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.213339 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9932
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194777
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045409
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1272
|
|||
|
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= 1.397253
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2433669866 6.6223525774
|
|||
|
2 0.5825665528 15.8524422973
|
|||
|
3 1.3934286677 37.9171228449
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -198.857529283501208
|
|||
|
@@ 8 2 -198.518329717294051
|
|||
|
@@ 8 3 -197.707467602476981
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6224 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0205 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9795 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0143
|
|||
|
|
|||
|
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 | 10 | | -0.007263 |
|
|||
|
| 2 7 | 2 1 | 11 | | -0.002875 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.007263 |
|
|||
|
| 3 6 | 2 1 | 9 | | 0.002875 |
|
|||
|
| 6 3 | 1 1 | 5 | | 0.005732 |
|
|||
|
| 6 3 | 2 1 | 6 | | 0.002914 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.005732 |
|
|||
|
| 7 2 | 2 1 | 4 | | -0.002914 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.703390 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.703390 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9948
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002862
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199980
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8524 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0385 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9615 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0196
|
|||
|
|
|||
|
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 | 10 | | -0.010067 |
|
|||
|
| 2 7 | 2 1 | 11 | | -0.003927 |
|
|||
|
| 3 6 | 1 1 | 8 | | -0.010067 |
|
|||
|
| 3 6 | 2 1 | 9 | | -0.003927 |
|
|||
|
| 6 3 | 1 1 | 5 | | -0.008010 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.008011 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.697934 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.697934 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003922
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199962
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.9171 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5575 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4425 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1682
|
|||
|
|
|||
|
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 | 10 | | -0.677790 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.677695 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.054033 |
|
|||
|
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.118770 |
|
|||
|
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.118787 |
|
|||
|
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.054026 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9761
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194481
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046658
|
|||
|
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= 1.393429
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.243469 6.625118
|
|||
|
2 0.582913 15.861873
|
|||
|
3 1.393431 37.917181
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -197.707465475377290
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6251 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0205 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9795 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0143
|
|||
|
|
|||
|
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 | 10 | | -0.007265 |
|
|||
|
| 2 7 | 2 1 | 11 | | -0.002875 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.007265 |
|
|||
|
| 3 6 | 2 1 | 9 | | 0.002875 |
|
|||
|
| 6 3 | 1 1 | 5 | | 0.005732 |
|
|||
|
| 6 3 | 2 1 | 6 | | 0.002914 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.005732 |
|
|||
|
| 7 2 | 2 1 | 4 | | -0.002914 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.703390 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.703390 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9948
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002862
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199980
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8619 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0385 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9615 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0196
|
|||
|
|
|||
|
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 | 10 | | -0.010070 |
|
|||
|
| 2 7 | 2 1 | 11 | | -0.003928 |
|
|||
|
| 3 6 | 1 1 | 8 | | -0.010070 |
|
|||
|
| 3 6 | 2 1 | 9 | | -0.003928 |
|
|||
|
| 6 3 | 1 1 | 5 | | -0.008017 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.008017 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.697922 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.697922 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003924
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199961
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.9172 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5594 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4406 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1690
|
|||
|
|
|||
|
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 | 10 | | -0.677800 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.677706 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.054014 |
|
|||
|
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.118747 |
|
|||
|
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.118764 |
|
|||
|
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.054006 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9761
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194483
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046650
|
|||
|
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= 0.582913
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.261564 7.117523
|
|||
|
2 0.638172 17.365547
|
|||
|
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= 0.638172
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.260511 7.088877
|
|||
|
2 0.635268 17.286525
|
|||
|
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= 0.635268
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.260567 7.090398
|
|||
|
2 0.635423 17.290742
|
|||
|
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= 0.635423
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.260564 7.090317
|
|||
|
2 0.635415 17.290516
|
|||
|
|
|||
|
Converged root to diff. 0.000008 for root 2 in 5 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -198.465481493986204
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0903 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0218 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9782 %
|
|||
|
|
|||
|
||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 | 1 1 | 10 | | -0.007597 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.007597 |
|
|||
|
| 6 3 | 1 1 | 5 | | 0.005869 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.005869 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.703397 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.703397 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9948
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002952
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199978
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.2905 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0512 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9488 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0226
|
|||
|
|
|||
|
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 | 10 | | -0.012050 |
|
|||
|
| 3 6 | 1 1 | 8 | | -0.012050 |
|
|||
|
| 6 3 | 1 1 | 5 | | -0.009109 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.009109 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.695796 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.695796 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004526
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199949
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.260564
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.267293 7.273406
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.267293
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.267180 7.270330
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.267180
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.267182 7.270382
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 1 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -198.833714635022886
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2704 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0222 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9778 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0149
|
|||
|
|
|||
|
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 | 10 | | -0.007704 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.007704 |
|
|||
|
| 6 3 | 1 1 | 5 | | 0.005924 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.005924 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.703399 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.703399 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9949
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002983
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199978
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2533
|
|||
|
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= 1.354074
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2471535864 6.7253911992
|
|||
|
2 0.4895053241 13.3201174457
|
|||
|
3 1.3497934722 36.7297487769
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -198.853742683706429
|
|||
|
@@ 8 2 -198.611390946079695
|
|||
|
@@ 8 3 -197.751102797908175
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7254 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0821 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0392 % / 99.8788 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0287
|
|||
|
|
|||
|
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 | 10 | | 0.014522 |
|
|||
|
| 2 7 | 2 1 | 11 | | 0.005852 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.014522 |
|
|||
|
| 3 6 | 2 1 | 9 | | 0.005852 |
|
|||
|
| 6 3 | 1 1 | 5 | | -0.011440 |
|
|||
|
| 6 3 | 2 1 | 6 | | -0.005861 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.011440 |
|
|||
|
| 7 2 | 2 1 | 4 | | -0.005861 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.703039 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.703039 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9947
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005730
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199918
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3201 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1282 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0646 % / 99.8072 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0358
|
|||
|
|
|||
|
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 | 10 | | 0.017997 |
|
|||
|
| 2 7 | 2 1 | 11 | | 0.007536 |
|
|||
|
| 3 6 | 1 1 | 8 | | -0.017997 |
|
|||
|
| 3 6 | 2 1 | 9 | | -0.007536 |
|
|||
|
| 6 3 | 1 1 | 5 | | 0.014708 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.014708 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.697662 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.697662 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007161
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199872
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.7297 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3146 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4031 % / 1.2823 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6377
|
|||
|
|
|||
|
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 | 10 | | 0.678427 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.678427 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.054053 |
|
|||
|
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.054053 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.035377 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 3 5 | (-) 354 | 0.030010 |
|
|||
|
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.035377 |
|
|||
|
| 7 1 1 2 | 1 2 2 1 | 3 6 | (-) 734 | 0.030010 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9647
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198307
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025964
|
|||
|
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= 1.349793
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.247264 6.728395
|
|||
|
2 0.489900 13.330859
|
|||
|
3 1.349783 36.729464
|
|||
|
|
|||
|
Converged root to diff. 0.000010 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -197.751113252300854
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7284 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0821 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0392 % / 99.8787 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0287
|
|||
|
|
|||
|
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 | 10 | | 0.014527 |
|
|||
|
| 2 7 | 2 1 | 11 | | 0.005852 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.014527 |
|
|||
|
| 3 6 | 2 1 | 9 | | 0.005852 |
|
|||
|
| 6 3 | 1 1 | 5 | | -0.011439 |
|
|||
|
| 6 3 | 2 1 | 6 | | -0.005861 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.011439 |
|
|||
|
| 7 2 | 2 1 | 4 | | -0.005861 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.703039 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.703039 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9947
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005730
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199918
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3309 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1284 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0646 % / 99.8071 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0359
|
|||
|
|
|||
|
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 | 10 | | 0.018014 |
|
|||
|
| 2 7 | 2 1 | 11 | | 0.007538 |
|
|||
|
| 3 6 | 1 1 | 8 | | -0.018014 |
|
|||
|
| 3 6 | 2 1 | 9 | | -0.007538 |
|
|||
|
| 6 3 | 1 1 | 5 | | 0.014719 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.014719 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.697648 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.697648 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007166
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199872
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.7295 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3146 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4031 % / 1.2823 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6377
|
|||
|
|
|||
|
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 | 10 | | 0.678427 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.678427 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.054053 |
|
|||
|
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.054053 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.035377 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 3 5 | (-) 354 | 0.030010 |
|
|||
|
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.035377 |
|
|||
|
| 7 1 1 2 | 1 2 2 1 | 3 6 | (-) 734 | 0.030010 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9647
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198307
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025964
|
|||
|
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= 0.489900
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.265809 7.233026
|
|||
|
2 0.548824 14.934253
|
|||
|
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= 0.548824
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.264730 7.203663
|
|||
|
2 0.545749 14.850592
|
|||
|
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= 0.545749
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.264787 7.205208
|
|||
|
2 0.545912 14.855020
|
|||
|
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= 0.545912
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.264784 7.205127
|
|||
|
2 0.545903 14.854785
|
|||
|
|
|||
|
Converged root to diff. 0.000009 for root 2 in 5 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -198.554992946880873
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2051 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0873 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0383 % / 99.8744 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0296
|
|||
|
|
|||
|
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 | 10 | | 0.015176 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.015176 |
|
|||
|
| 6 3 | 1 1 | 5 | | -0.011718 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.011718 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.703036 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.703036 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9946
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005908
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199913
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8548 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1739 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0648 % / 99.7613 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0417
|
|||
|
|
|||
|
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 | 10 | | 0.021877 |
|
|||
|
| 3 6 | 1 1 | 8 | | -0.021877 |
|
|||
|
| 6 3 | 1 1 | 5 | | 0.016894 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.016894 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.695299 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.695299 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9841
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008339
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199826
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.264784
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.269722 7.339496
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.269722
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.269639 7.337252
|
|||
|
|
|||
|
Converged root to diff. 0.000082 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -198.831257199209517
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3373 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0886 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0381 % / 99.8733 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0298
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 10 | | 0.015327 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.015327 |
|
|||
|
| 6 3 | 1 1 | 5 | | -0.011802 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.011802 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.703035 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.703035 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9946
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005953
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199911
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.6669486384
|
|||
|
Total MP2 energy: -199.0792814977
|
|||
|
Total CC2 energy: -199.0868161414
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.9642984 | 26.23990 | 211639.044 | 88.14 |
|
|||
|
| ^1Ag | 2 | 1.3857311 | 37.70766 | 304132.822 | 18.24 |
|
|||
|
| ^1Ag | 3 | 1.3912605 | 37.85812 | 305346.389 | 1.11 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.8763192 | 23.84586 | 192329.839 | 98.79 |
|
|||
|
| ^3Ag | 2 | 1.3570300 | 36.92666 | 297833.646 | 99.29 |
|
|||
|
| ^3Ag | 3 | 1.4279474 | 38.85643 | 313398.224 | 98.49 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.1279743 | 3.48236 | 28087.114 | 94.87 |
|
|||
|
| ^1B3u | 2 | 1.4308163 | 38.93449 | 314027.882 | 86.55 |
|
|||
|
| ^1B3u | 3 | 1.5020309 | 40.87234 | 329657.680 | 25.31 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.0836267 | 2.27560 | 18353.946 | 98.71 |
|
|||
|
| ^3B3u | 2 | 1.4013322 | 38.13219 | 307556.858 | 96.49 |
|
|||
|
| ^3B3u | 3 | 1.4817906 | 40.32157 | 325215.435 | 55.78 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.1279743 | 3.48236 | 28087.114 | 94.87 |
|
|||
|
| ^1B2u | 2 | 1.4308163 | 38.93449 | 314027.882 | 86.55 |
|
|||
|
| ^1B2u | 3 | 1.5020309 | 40.87234 | 329657.680 | 25.31 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.0836267 | 2.27560 | 18353.946 | 98.71 |
|
|||
|
| ^3B2u | 2 | 1.4013322 | 38.13219 | 307556.858 | 96.49 |
|
|||
|
| ^3B2u | 3 | 1.4817906 | 40.32157 | 325215.435 | 55.78 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 1.3912604 | 37.85812 | 305346.365 | 0.56 |
|
|||
|
| ^1B1g | 2 | 1.4675770 | 39.93480 | 322095.925 | 93.81 |
|
|||
|
| ^1B1g | 3 | 1.4737471 | 40.10270 | 323450.098 | 91.73 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 1.3912198 | 37.85702 | 305337.451 | 2.40 |
|
|||
|
| ^3B1g | 2 | 1.4279488 | 38.85646 | 313398.539 | 98.49 |
|
|||
|
| ^3B1g | 3 | 1.4667217 | 39.91153 | 321908.192 | 96.96 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.5423087 | 14.75697 | 119022.996 | 97.11 |
|
|||
|
| ^1B1u | 2 | 1.1244566 | 30.59802 | 246789.688 | 87.52 |
|
|||
|
| ^1B1u | 3 | 1.3827937 | 37.62773 | 303488.136 | 93.74 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.1732831 | 4.71527 | 38031.236 | 99.62 |
|
|||
|
| ^3B1u | 2 | 1.0417971 | 28.34874 | 228648.025 | 98.73 |
|
|||
|
| ^3B1u | 3 | 1.2852679 | 34.97392 | 282083.692 | 98.72 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.2196740 | 5.97763 | 48212.877 | 93.43 |
|
|||
|
| ^1B2g | 2 | 1.3982356 | 38.04792 | 306877.230 | 22.13 |
|
|||
|
| ^1B2g | 3 | 1.5323034 | 41.69610 | 336301.712 | 89.06 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.1868373 | 5.08410 | 41006.044 | 98.50 |
|
|||
|
| ^3B2g | 2 | 1.3752866 | 37.42345 | 301840.526 | 52.80 |
|
|||
|
| ^3B2g | 3 | 1.4937561 | 40.64717 | 327841.562 | 98.15 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.2196740 | 5.97763 | 48212.877 | 93.43 |
|
|||
|
| ^1B3g | 2 | 1.3982356 | 38.04792 | 306877.230 | 22.13 |
|
|||
|
| ^1B3g | 3 | 1.5323034 | 41.69610 | 336301.712 | 89.06 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.1868373 | 5.08410 | 41006.044 | 98.50 |
|
|||
|
| ^3B3g | 2 | 1.3752866 | 37.42345 | 301840.526 | 52.80 |
|
|||
|
| ^3B3g | 3 | 1.4937561 | 40.64717 | 327841.562 | 98.15 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 1.3761132 | 37.44594 | 302021.926 | 94.17 |
|
|||
|
| ^1Au | 2 | 1.3827947 | 37.62776 | 303488.353 | 93.74 |
|
|||
|
| ^1Au | 3 | 1.4955306 | 40.69546 | 328231.030 | 0.99 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 1.3409508 | 36.48913 | 294304.676 | 98.10 |
|
|||
|
| ^3Au | 2 | 1.3764788 | 37.45589 | 302102.166 | 97.48 |
|
|||
|
| ^3Au | 3 | 1.4950292 | 40.68181 | 328120.977 | 3.35 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -198.1225176939
|
|||
|
2 ^1Ag -197.7010850282
|
|||
|
3 ^1Ag -197.6955556115
|
|||
|
1 ^3Ag -198.2104969065
|
|||
|
2 ^3Ag -197.7297861875
|
|||
|
3 ^3Ag -197.6588687503
|
|||
|
1 ^1B3u -198.9588418327
|
|||
|
2 ^1B3u -197.6559998201
|
|||
|
3 ^1B3u -197.5847852175
|
|||
|
1 ^3B3u -199.0031894096
|
|||
|
2 ^3B3u -197.6854839737
|
|||
|
3 ^3B3u -197.6050255742
|
|||
|
1 ^1B2u -198.9588418327
|
|||
|
2 ^1B2u -197.6559998201
|
|||
|
3 ^1B2u -197.5847852175
|
|||
|
1 ^3B2u -199.0031894096
|
|||
|
2 ^3B2u -197.6854839737
|
|||
|
3 ^3B2u -197.6050255742
|
|||
|
1 ^1B1g -197.6955557202
|
|||
|
2 ^1B1g -197.6192391109
|
|||
|
3 ^1B1g -197.6130690460
|
|||
|
1 ^3B1g -197.6955963352
|
|||
|
2 ^3B1g -197.6588673151
|
|||
|
3 ^3B1g -197.6200944848
|
|||
|
1 ^1B1u -198.5445074630
|
|||
|
2 ^1B1u -197.9623595762
|
|||
|
3 ^1B1u -197.7040224356
|
|||
|
1 ^3B1u -198.9135330794
|
|||
|
2 ^3B1u -198.0450190740
|
|||
|
3 ^3B1u -197.8015482590
|
|||
|
1 ^1B2g -198.8671421078
|
|||
|
2 ^1B2g -197.6885805880
|
|||
|
3 ^1B2g -197.5545127831
|
|||
|
1 ^3B2g -198.8999788539
|
|||
|
2 ^3B2g -197.7115294979
|
|||
|
3 ^3B2g -197.5930600607
|
|||
|
1 ^1B3g -198.8671421078
|
|||
|
2 ^1B3g -197.6885805880
|
|||
|
3 ^1B3g -197.5545127831
|
|||
|
1 ^3B3g -198.8999788539
|
|||
|
2 ^3B3g -197.7115294979
|
|||
|
3 ^3B3g -197.5930600607
|
|||
|
1 ^1Au -197.7107029781
|
|||
|
2 ^1Au -197.7040214491
|
|||
|
3 ^1Au -197.5912855140
|
|||
|
1 ^3Au -197.7458653581
|
|||
|
2 ^3Au -197.7103373815
|
|||
|
3 ^3Au -197.5917869506
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.6669486384
|
|||
|
Total RSTAR energy: -199.0868161414
|
|||
|
Total CCSD energy: -199.0888070743
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.3419452 | 9.30480 | 75048.296 | 0.05 |
|
|||
|
| ^1Ag | 2 | 0.3466520 | 9.43288 | 76081.324 | 0.15 |
|
|||
|
| ^1Ag | 3 | 0.7644408 | 20.80149 | 167775.357 | 28.77 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.8678190 | 23.61456 | 190464.250 | 98.14 |
|
|||
|
| ^3Ag | 2 | 1.3493803 | 36.71851 | 296154.750 | 98.97 |
|
|||
|
| ^3Ag | 3 | 1.4282681 | 38.86515 | 313468.614 | 98.77 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.1196712 | 3.25642 | 26264.795 | 90.19 |
|
|||
|
| ^1B3u | 2 | 0.7738919 | 21.05867 | 169849.648 | 8.93 |
|
|||
|
| ^1B3u | 3 | 1.2272041 | 33.39392 | 269340.173 | 0.95 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.0805365 | 2.19151 | 17675.720 | 98.04 |
|
|||
|
| ^3B3u | 2 | 0.7080008 | 19.26568 | 155388.219 | 19.33 |
|
|||
|
| ^3B3u | 3 | 1.1730607 | 31.92061 | 257457.068 | 2.60 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.1196712 | 3.25642 | 26264.795 | 90.19 |
|
|||
|
| ^1B2u | 2 | 0.7738919 | 21.05867 | 169849.648 | 8.93 |
|
|||
|
| ^1B2u | 3 | 1.2272041 | 33.39392 | 269340.173 | 0.95 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.0805365 | 2.19151 | 17675.720 | 98.04 |
|
|||
|
| ^3B2u | 2 | 0.7080008 | 19.26568 | 155388.219 | 19.33 |
|
|||
|
| ^3B2u | 3 | 1.1730607 | 31.92061 | 257457.068 | 2.60 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.3419440 | 9.30477 | 75048.027 | 0.03 |
|
|||
|
| ^1B1g | 2 | 0.8534647 | 23.22396 | 187313.852 | 0.12 |
|
|||
|
| ^1B1g | 3 | 1.4823889 | 40.33785 | 325346.749 | 95.69 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.3342255 | 9.09474 | 73354.016 | 0.10 |
|
|||
|
| ^3B1g | 2 | 0.7700943 | 20.95533 | 169016.159 | 0.42 |
|
|||
|
| ^3B1g | 3 | 1.4282681 | 38.86515 | 313468.614 | 98.77 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.5426232 | 14.76553 | 119092.020 | 94.03 |
|
|||
|
| ^1B1u | 2 | 0.8295630 | 22.57356 | 182068.041 | 0.12 |
|
|||
|
| ^1B1u | 3 | 0.8643097 | 23.51906 | 189694.049 | 6.95 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.1641230 | 4.46601 | 36020.835 | 99.58 |
|
|||
|
| ^3B1u | 2 | 0.3652809 | 9.93980 | 80169.890 | 0.30 |
|
|||
|
| ^3B1u | 3 | 1.0255549 | 27.90677 | 225083.290 | 97.05 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.1930281 | 5.25256 | 42364.778 | 83.08 |
|
|||
|
| ^1B2g | 2 | 0.7007327 | 19.06791 | 153793.039 | 16.79 |
|
|||
|
| ^1B2g | 3 | 1.2139322 | 33.03278 | 266427.319 | 1.10 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.1749316 | 4.76013 | 38393.041 | 96.73 |
|
|||
|
| ^3B2g | 2 | 0.6191646 | 16.84832 | 135890.913 | 33.46 |
|
|||
|
| ^3B2g | 3 | 1.2354970 | 33.61958 | 271160.247 | 4.11 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.1930281 | 5.25256 | 42364.778 | 83.08 |
|
|||
|
| ^1B3g | 2 | 0.7007327 | 19.06791 | 153793.039 | 16.79 |
|
|||
|
| ^1B3g | 3 | 1.2139322 | 33.03278 | 266427.319 | 1.10 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.1749316 | 4.76013 | 38393.041 | 96.73 |
|
|||
|
| ^3B3g | 2 | 0.6191646 | 16.84832 | 135890.913 | 33.46 |
|
|||
|
| ^3B3g | 3 | 1.2354970 | 33.61958 | 271160.247 | 4.11 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.3613730 | 9.83346 | 79312.196 | 0.03 |
|
|||
|
| ^1Au | 2 | 0.8295630 | 22.57356 | 182068.029 | 0.12 |
|
|||
|
| ^1Au | 3 | 1.3972531 | 38.02119 | 306661.606 | 96.07 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.3636283 | 9.89483 | 79807.179 | 0.11 |
|
|||
|
| ^3Au | 2 | 0.7407963 | 20.15809 | 162585.997 | 0.42 |
|
|||
|
| ^3Au | 3 | 1.3540742 | 36.84623 | 297184.936 | 98.80 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -198.7468618731
|
|||
|
2 ^1Ag -198.7421550533
|
|||
|
3 ^1Ag -198.3243662918
|
|||
|
1 ^3Ag -198.2209880917
|
|||
|
2 ^3Ag -197.7394267348
|
|||
|
3 ^3Ag -197.6605389635
|
|||
|
1 ^1B3u -198.9691358598
|
|||
|
2 ^1B3u -198.3149151275
|
|||
|
3 ^1B3u -197.8616029372
|
|||
|
1 ^3B3u -199.0082705659
|
|||
|
2 ^3B3u -198.3808062457
|
|||
|
3 ^3B3u -197.9157463482
|
|||
|
1 ^1B2u -198.9691358598
|
|||
|
2 ^1B2u -198.3149151275
|
|||
|
3 ^1B2u -197.8616029372
|
|||
|
1 ^3B2u -199.0082705659
|
|||
|
2 ^3B2u -198.3808062457
|
|||
|
3 ^3B2u -197.9157463482
|
|||
|
1 ^1B1g -198.7468631009
|
|||
|
2 ^1B1g -198.2353423612
|
|||
|
3 ^1B1g -197.6064181977
|
|||
|
1 ^3B1g -198.7545815835
|
|||
|
2 ^3B1g -198.3187127818
|
|||
|
3 ^3B1g -197.6605389633
|
|||
|
1 ^1B1u -198.5461838991
|
|||
|
2 ^1B1u -198.2592440343
|
|||
|
3 ^1B1u -198.2244973847
|
|||
|
1 ^3B1u -198.9246840744
|
|||
|
2 ^3B1u -198.7235261767
|
|||
|
3 ^3B1u -198.0632521343
|
|||
|
1 ^1B2g -198.8957789394
|
|||
|
2 ^1B2g -198.3880744207
|
|||
|
3 ^1B2g -197.8748748779
|
|||
|
1 ^3B2g -198.9138755068
|
|||
|
2 ^3B2g -198.4696425102
|
|||
|
3 ^3B2g -197.8533100716
|
|||
|
1 ^1B3g -198.8957789394
|
|||
|
2 ^1B3g -198.3880744207
|
|||
|
3 ^1B3g -197.8748748779
|
|||
|
1 ^3B3g -198.9138755068
|
|||
|
2 ^3B3g -198.4696425102
|
|||
|
3 ^3B3g -197.8533100716
|
|||
|
1 ^1Au -198.7274341145
|
|||
|
2 ^1Au -198.2592440857
|
|||
|
3 ^1Au -197.6915539771
|
|||
|
1 ^3Au -198.7251788055
|
|||
|
2 ^3Au -198.3480107561
|
|||
|
3 ^3Au -197.7347328627
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.6669486384
|
|||
|
Total RSTAR energy: -199.0888070743
|
|||
|
Total CC3 energy: -199.1008962701
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.2437259 | 6.63212 | 53491.648 | 0.04 |
|
|||
|
| ^1Ag | 2 | 0.2509298 | 6.82815 | 55072.721 | 0.12 |
|
|||
|
| ^1Ag | 3 | 0.6622787 | 18.02152 | 145353.378 | 14.41 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.8675198 | 23.60641 | 190398.583 | 97.73 |
|
|||
|
| ^3Ag | 2 | 1.3426884 | 36.53641 | 294686.037 | 97.78 |
|
|||
|
| ^3Ag | 3 | 1.4118244 | 38.41770 | 309859.644 | 25.17 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.1160529 | 3.15796 | 25470.677 | 87.12 |
|
|||
|
| ^1B3u | 2 | 0.6692923 | 18.21237 | 146892.687 | 10.72 |
|
|||
|
| ^1B3u | 3 | 1.1076852 | 30.14165 | 243108.792 | 0.73 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.0804520 | 2.18921 | 17657.167 | 97.47 |
|
|||
|
| ^3B3u | 2 | 0.6002028 | 16.33235 | 131729.278 | 21.82 |
|
|||
|
| ^3B3u | 3 | 1.0470490 | 28.49165 | 229800.698 | 2.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.1160529 | 3.15796 | 25470.677 | 87.12 |
|
|||
|
| ^1B2u | 2 | 0.6692923 | 18.21237 | 146892.687 | 10.72 |
|
|||
|
| ^1B2u | 3 | 1.1076852 | 30.14165 | 243108.792 | 0.73 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.0804520 | 2.18921 | 17657.167 | 97.47 |
|
|||
|
| ^3B2u | 2 | 0.6002028 | 16.33235 | 131729.278 | 21.82 |
|
|||
|
| ^3B2u | 3 | 1.0470490 | 28.49165 | 229800.698 | 2.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.2437260 | 6.63212 | 53491.678 | 0.02 |
|
|||
|
| ^1B1g | 2 | 0.6635220 | 18.05535 | 145626.253 | 0.05 |
|
|||
|
| ^1B1g | 3 | 1.4754975 | 40.15033 | 323834.277 | 92.76 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.2324881 | 6.32632 | 51025.229 | 0.08 |
|
|||
|
| ^3B1g | 2 | 0.5825862 | 15.85298 | 127862.894 | 0.18 |
|
|||
|
| ^3B1g | 3 | 1.4206726 | 38.65847 | 311801.582 | 97.89 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.5209299 | 14.17522 | 114330.899 | 91.69 |
|
|||
|
| ^1B1u | 2 | 0.6354157 | 17.29054 | 139457.628 | 0.05 |
|
|||
|
| ^1B1u | 3 | 0.6974621 | 18.97891 | 153075.240 | 5.83 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.1692450 | 4.60539 | 37144.988 | 99.55 |
|
|||
|
| ^3B1u | 2 | 0.2715898 | 7.39033 | 59607.072 | 0.68 |
|
|||
|
| ^3B1u | 3 | 1.0177233 | 27.69366 | 223364.445 | 94.97 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.1802514 | 4.90489 | 39560.599 | 75.76 |
|
|||
|
| ^1B2g | 2 | 0.6047479 | 16.45603 | 132726.814 | 22.10 |
|
|||
|
| ^1B2g | 3 | 1.1007367 | 29.95257 | 241583.787 | 0.80 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.1683893 | 4.58211 | 36957.180 | 94.84 |
|
|||
|
| ^3B2g | 2 | 0.5165562 | 14.05621 | 113370.986 | 41.92 |
|
|||
|
| ^3B2g | 3 | 1.1182450 | 30.42899 | 245426.410 | 2.68 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.1802514 | 4.90489 | 39560.599 | 75.76 |
|
|||
|
| ^1B3g | 2 | 0.6047479 | 16.45603 | 132726.814 | 22.10 |
|
|||
|
| ^1B3g | 3 | 1.1007367 | 29.95257 | 241583.787 | 0.80 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.1683893 | 4.58211 | 36957.180 | 94.84 |
|
|||
|
| ^3B3g | 2 | 0.5165562 | 14.05621 | 113370.986 | 41.92 |
|
|||
|
| ^3B3g | 3 | 1.1182450 | 30.42899 | 245426.410 | 2.68 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.2671816 | 7.27038 | 58639.590 | 0.02 |
|
|||
|
| ^1Au | 2 | 0.6354148 | 17.29052 | 139457.422 | 0.05 |
|
|||
|
| ^1Au | 3 | 1.3934308 | 37.91718 | 305822.707 | 94.56 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.2696391 | 7.33725 | 59178.935 | 0.09 |
|
|||
|
| ^3Au | 2 | 0.5459033 | 14.85479 | 119811.930 | 0.17 |
|
|||
|
| ^3Au | 3 | 1.3497830 | 36.72946 | 296243.128 | 98.31 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -198.8571703873
|
|||
|
2 ^1Ag -198.8499664876
|
|||
|
3 ^1Ag -198.4386175456
|
|||
|
1 ^3Ag -198.2333764856
|
|||
|
2 ^3Ag -197.7582078801
|
|||
|
3 ^3Ag -197.6890718367
|
|||
|
1 ^1B3u -198.9848433256
|
|||
|
2 ^1B3u -198.4316039373
|
|||
|
3 ^1B3u -197.9932111008
|
|||
|
1 ^3B3u -199.0204442954
|
|||
|
2 ^3B3u -198.5006935129
|
|||
|
3 ^3B3u -198.0538472368
|
|||
|
1 ^1B2u -198.9848433256
|
|||
|
2 ^1B2u -198.4316039373
|
|||
|
3 ^1B2u -197.9932111008
|
|||
|
1 ^3B2u -199.0204442954
|
|||
|
2 ^3B2u -198.5006935129
|
|||
|
3 ^3B2u -198.0538472368
|
|||
|
1 ^1B1g -198.8571702478
|
|||
|
2 ^1B1g -198.4373742339
|
|||
|
3 ^1B1g -197.6253987237
|
|||
|
1 ^3B1g -198.8684082184
|
|||
|
2 ^3B1g -198.5183100551
|
|||
|
3 ^3B1g -197.6802237151
|
|||
|
1 ^1B1u -198.5799663609
|
|||
|
2 ^1B1u -198.4654805567
|
|||
|
3 ^1B1u -198.4034341498
|
|||
|
1 ^3B1u -198.9316512503
|
|||
|
2 ^3B1u -198.8293064657
|
|||
|
3 ^3B1u -198.0831729675
|
|||
|
1 ^1B2g -198.9206449167
|
|||
|
2 ^1B2g -198.4961484035
|
|||
|
3 ^1B2g -198.0001595362
|
|||
|
1 ^3B2g -198.9325069666
|
|||
|
2 ^3B2g -198.5843400470
|
|||
|
3 ^3B2g -197.9826512555
|
|||
|
1 ^1B3g -198.9206449167
|
|||
|
2 ^1B3g -198.4961484035
|
|||
|
3 ^1B3g -198.0001595362
|
|||
|
1 ^3B3g -198.9325069666
|
|||
|
2 ^3B3g -198.5843400470
|
|||
|
3 ^3B3g -197.9826512555
|
|||
|
1 ^1Au -198.8337146350
|
|||
|
2 ^1Au -198.4654814940
|
|||
|
3 ^1Au -197.7074654754
|
|||
|
1 ^3Au -198.8312571992
|
|||
|
2 ^3Au -198.5549929469
|
|||
|
3 ^3Au -197.7511132523
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 1517.206 287.148
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 10:07:45 2019
|
|||
|
Host name : nazare020.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 25 minutes 17 seconds
|
|||
|
Total wall time used in DALTON: 4 minutes 47 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 10:07:45 2019
|
|||
|
Host name : nazare020.cluster
|