15516 lines
643 KiB
Plaintext
15516 lines
643 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 08:25:48 2019
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Host name : nazare077.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/N2/DZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icc
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C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
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C++ compiler version | icpc (ICC) 18.0.3 20180410
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Static linking | ON
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3 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=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 1.100
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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: 7.00000
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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 = 7 :
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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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7 : 0.00000000 0.00000000 0.55000000 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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N _1 14.003074
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N _2 14.003074
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|
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Total mass: 28.006148 amu
|
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Natural abundance: 99.261 %
|
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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
|
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--------------------
|
|||
|
|
|||
|
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
|
|||
|
----------------------------------------------------------------------
|
|||
|
N 2 7.0000 27 15 [9s4p1d|3s2p1d]
|
|||
|
----------------------------------------------------------------------
|
|||
|
total: 2 14.0000 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
|
|||
|
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.5500000000
|
|||
|
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5500000000
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
|||
|
|
|||
|
Symmetry Ag ( 1)
|
|||
|
|
|||
|
1 N z [ 3 - 6 ]/2
|
|||
|
|
|||
|
Symmetry B3u ( 2)
|
|||
|
|
|||
|
2 N x [ 1 + 4 ]/2
|
|||
|
|
|||
|
Symmetry B2u ( 3)
|
|||
|
|
|||
|
3 N y [ 2 + 5 ]/2
|
|||
|
|
|||
|
Symmetry B1u ( 5)
|
|||
|
|
|||
|
4 N z [ 3 + 6 ]/2
|
|||
|
|
|||
|
Symmetry B2g ( 6)
|
|||
|
|
|||
|
5 N x [ 1 - 4 ]/2
|
|||
|
|
|||
|
Symmetry B3g ( 7)
|
|||
|
|
|||
|
6 N y [ 2 - 5 ]/2
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
N _1 N _2
|
|||
|
------ ------
|
|||
|
N _1: 0.000000
|
|||
|
N _2: 0.582095 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
|
|||
|
between atoms 2 and 1, "N _2" and "N _1".
|
|||
|
|
|||
|
Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
|
|||
|
|
|||
|
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
|||
|
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
|||
|
@ WARNING: but "Angstrom" was not specified in .mol file
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: N _2 N _1 0.582095
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 2.372362 0.000000 1.000000 0.000000
|
|||
|
IC 2.372362 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 213027.75 MHz ( 7.105841 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 44.545454545455 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
|
|||
|
|
|||
|
|
|||
|
Symmetry Ag ( 1)
|
|||
|
|
|||
|
1 N s 1 + 2
|
|||
|
2 N s 3 + 4
|
|||
|
3 N s 5 + 6
|
|||
|
4 N pz 11 - 12
|
|||
|
5 N pz 17 - 18
|
|||
|
6 N dxx 19 + 20
|
|||
|
7 N dyy 25 + 26
|
|||
|
8 N dzz 29 + 30
|
|||
|
|
|||
|
|
|||
|
Symmetry B3u( 2)
|
|||
|
|
|||
|
9 N px 7 + 8
|
|||
|
10 N px 13 + 14
|
|||
|
11 N dxz 23 - 24
|
|||
|
|
|||
|
|
|||
|
Symmetry B2u( 3)
|
|||
|
|
|||
|
12 N py 9 + 10
|
|||
|
13 N py 15 + 16
|
|||
|
14 N dyz 27 - 28
|
|||
|
|
|||
|
|
|||
|
Symmetry B1g( 4)
|
|||
|
|
|||
|
15 N dxy 21 + 22
|
|||
|
|
|||
|
|
|||
|
Symmetry B1u( 5)
|
|||
|
|
|||
|
16 N s 1 - 2
|
|||
|
17 N s 3 - 4
|
|||
|
18 N s 5 - 6
|
|||
|
19 N pz 11 + 12
|
|||
|
20 N pz 17 + 18
|
|||
|
21 N dxx 19 - 20
|
|||
|
22 N dyy 25 - 26
|
|||
|
23 N dzz 29 - 30
|
|||
|
|
|||
|
|
|||
|
Symmetry B2g( 6)
|
|||
|
|
|||
|
24 N px 7 - 8
|
|||
|
25 N px 13 - 14
|
|||
|
26 N dxz 23 + 24
|
|||
|
|
|||
|
|
|||
|
Symmetry B3g( 7)
|
|||
|
|
|||
|
27 N py 9 - 10
|
|||
|
28 N py 15 - 16
|
|||
|
29 N dyz 27 + 28
|
|||
|
|
|||
|
|
|||
|
Symmetry Au ( 8)
|
|||
|
|
|||
|
30 N 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: 0.06 seconds
|
|||
|
Total wall time used in HERMIT: 0.04 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
|
|||
|
-16.162949 -1.434231 -0.237312
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 2
|
|||
|
-0.774200
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 3
|
|||
|
-0.774200
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 5
|
|||
|
-15.653242 -0.756197 -0.033669
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 6
|
|||
|
-0.243200
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 7
|
|||
|
-0.243200
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 08:25:48 2019
|
|||
|
Host name : nazare077.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 14
|
|||
|
@ Number of electrons in active shells 0
|
|||
|
@ Total charge of the molecule 0
|
|||
|
|
|||
|
@ Spin multiplicity and 2 M_S 1 0
|
|||
|
@ Total number of symmetries 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 7 | 2 1 1 0 2 0 1 0
|
|||
|
|
|||
|
Maximum number of Fock iterations 0
|
|||
|
Maximum number of DIIS iterations 60
|
|||
|
Maximum number of QC-SCF iterations 60
|
|||
|
Threshold for SCF convergence 1.00D-06
|
|||
|
|
|||
|
|
|||
|
Changes of defaults for CC:
|
|||
|
---------------------------
|
|||
|
|
|||
|
|
|||
|
-Iterative triple excitations included
|
|||
|
-Excitation energies calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***********************************************
|
|||
|
***** DIIS acceleration of SCF iterations *****
|
|||
|
***********************************************
|
|||
|
|
|||
|
C1-DIIS algorithm; max error vectors = 8
|
|||
|
|
|||
|
Automatic occupation of symmetries with 14 electrons.
|
|||
|
|
|||
|
Iter Total energy Error norm Delta(E) SCF occupation
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
|
|||
|
Calculating AOSUPINT
|
|||
|
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
|||
|
Threshold for discarding integrals : 1.00D-12 )
|
|||
|
@ 1 -102.442392882 5.84D+00 -1.02D+02 2 1 1 0 2 0 1 0
|
|||
|
Virial theorem: -V/T = 1.915864
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -105.569526826 1.70D+00 -3.13D+00 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.867712
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -105.658771364 2.69D-01 -8.92D-02 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.888207
|
|||
|
@ MULPOP N _1 0.00; N _2 0.00;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -105.663221907 4.42D-02 -4.45D-03 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.890008
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -105.663429759 7.91D-03 -2.08D-04 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.890294
|
|||
|
@ MULPOP N _1 0.00; N _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -105.663435155 6.56D-04 -5.40D-06 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.890260
|
|||
|
@ MULPOP N _1 0.00; N _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -105.663435191 7.69D-05 -3.59D-08 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.890261
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -105.663435191 4.31D-06 -4.52D-10 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.890261
|
|||
|
@ MULPOP N _1 0.00; N _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -105.663435191 3.04D-07 -1.62D-12 3 1 1 0 2 0 0 0
|
|||
|
|
|||
|
@ *** DIIS converged in 9 iterations !
|
|||
|
@ Converged SCF energy, gradient: -105.663435191189 3.04D-07
|
|||
|
- total time used in SIRFCK : 0.00 seconds
|
|||
|
|
|||
|
|
|||
|
*** SCF orbital energy analysis ***
|
|||
|
|
|||
|
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
|||
|
|
|||
|
Number of electrons : 14
|
|||
|
Orbital occupations : 3 1 1 0 2 0 0 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 Ag -15.95771228 -1.57390552 -0.63064722 0.71012736 0.87301259
|
|||
|
1.68395411 3.01289776 3.86437504
|
|||
|
|
|||
|
2 B3u -1.02152811 0.64241158 2.65985083
|
|||
|
|
|||
|
3 B2u -1.02152811 0.64241158 2.65985083
|
|||
|
|
|||
|
4 B1g 1.68395411
|
|||
|
|
|||
|
5 B1u -15.65035820 -0.57282510 0.61626123 1.66208303 2.61562831
|
|||
|
2.76058608 4.81717581 11.14337879
|
|||
|
|
|||
|
6 B2g 0.49402728 1.34905506 4.25652560
|
|||
|
|
|||
|
7 B3g 0.49402728 1.34905506 4.25652560
|
|||
|
|
|||
|
8 Au 2.76058608
|
|||
|
|
|||
|
E(LUMO) : 0.49402728 au (symmetry 7)
|
|||
|
- E(HOMO) : -0.57282510 au (symmetry 5)
|
|||
|
------------------------------------------
|
|||
|
gap : 1.06685238 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.027 0.006
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -105.663435191189
|
|||
|
@ Nuclear repulsion: 44.545454545455
|
|||
|
@ Electronic energy: -150.208889736644
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000303741
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 08:25:48 2019
|
|||
|
Host name : nazare077.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 N :s 0.6840 -0.1878 0.1584 0.0420 -0.2318 0.0000 0.7972
|
|||
|
2 N :s -0.0272 0.4721 0.4162 0.1718 -1.1109 0.0000 1.7756
|
|||
|
3 N :s 0.0194 -0.1513 0.1104 0.2701 1.6803 -0.0000 -1.4981
|
|||
|
4 N :pz -0.0343 -0.5195 0.8863 -0.5334 -0.1837 0.0000 0.6173
|
|||
|
5 N :pz 0.0118 0.2242 -0.1880 1.8673 -0.3853 -0.0000 0.8829
|
|||
|
6 N :dxx -0.0025 0.0038 -0.0015 -0.0031 -0.1204 -0.2786 0.3524
|
|||
|
7 N :dyy -0.0025 0.0038 -0.0015 -0.0031 -0.1204 0.2786 0.3524
|
|||
|
8 N :dzz 0.0107 0.0593 -0.0813 -0.0603 -0.2800 0.0000 -0.6288
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 N :s 0.9743
|
|||
|
2 N :s 4.3363
|
|||
|
3 N :s -1.7932
|
|||
|
4 N :pz 1.0493
|
|||
|
5 N :pz -0.2185
|
|||
|
6 N :dxx -0.4146
|
|||
|
7 N :dyy -0.4146
|
|||
|
8 N :dzz -1.1302
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B3u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 N :px 0.7317 0.6396 0.6732
|
|||
|
2 N :px -0.2529 -0.9071 -0.4522
|
|||
|
3 N :dxz -0.0507 -0.0475 0.8250
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 N :py 0.7317 0.6396 0.6732
|
|||
|
2 N :py -0.2529 -0.9071 -0.4522
|
|||
|
3 N :dyz -0.0507 -0.0475 0.8250
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (B1g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1
|
|||
|
1 N :dxy 0.5573
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 5 (B1u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 N :s 0.7263 -0.0131 -0.0358 0.4492 0.0590 0.0000 0.0814
|
|||
|
2 N :s 0.0391 0.5214 0.2333 1.7654 -0.1463 -0.0000 -1.3261
|
|||
|
3 N :s 0.0190 -0.3675 23.7087 -32.6873 13.4314 0.0000 -22.4398
|
|||
|
4 N :pz -0.0178 0.3985 0.1366 1.0958 0.2634 0.0000 0.5178
|
|||
|
5 N :pz -0.0014 0.1294 -6.8827 7.3265 -3.6153 -0.0000 5.1719
|
|||
|
6 N :dxx -0.0027 0.0067 -0.0467 0.1624 -0.3934 -0.5661 0.9384
|
|||
|
7 N :dyy -0.0027 0.0067 -0.0467 0.1624 -0.3934 0.5661 0.9384
|
|||
|
8 N :dzz -0.0002 0.0031 0.0107 0.1048 0.3594 0.0000 0.6539
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 N :s 3.5902
|
|||
|
2 N :s 11.8141
|
|||
|
3 N :s -5.9146
|
|||
|
4 N :pz -4.6532
|
|||
|
5 N :pz 1.8901
|
|||
|
6 N :dxx -0.5381
|
|||
|
7 N :dyy -0.5381
|
|||
|
8 N :dzz 0.2932
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 6 (B2g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 N :px 0.4140 -0.9047 -2.8390
|
|||
|
2 N :px 1.5679 2.0240 0.4528
|
|||
|
3 N :dxz -0.0194 -0.4000 1.5414
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 7 (B3g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 N :py 0.4140 -0.9047 -2.8390
|
|||
|
2 N :py 1.5679 2.0240 0.4528
|
|||
|
3 N :dyz -0.0194 -0.4000 1.5414
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 8 (Au )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1
|
|||
|
1 N :dxy 1.1323
|
|||
|
|
|||
|
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 08:25:48 2019
|
|||
|
Host name : nazare077.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
NOTE: 1 warnings have been issued.
|
|||
|
Check output, result, and error files for "WARNING".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 31
|
|||
|
Number of t2 amplitudes : 1964
|
|||
|
Total number of amplitudes in ccsd : 1995
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -105.8717130653927683
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -105.8716889258509326
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -105.8723404534977419
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -105.8723788690942627
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -105.8723742393024168
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -105.8723744642334310
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -105.8723745605745989
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -105.8723745594690655
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -105.872374559469
|
|||
|
Final 2-norm of the CC vector function: 6.89875013D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -105.6634351912
|
|||
|
|
|||
|
Total MP2 energy: -105.8717130654
|
|||
|
|
|||
|
Total CC2 energy: -105.8723745595
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 1995
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 26
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 11
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 12
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8564735092 23.3058297245
|
|||
|
2 0.9581036380 26.0713262068
|
|||
|
3 1.0731117222 29.2008553736
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -105.015901050270273
|
|||
|
@@ 1 2 -104.914270921459305
|
|||
|
@@ 1 3 -104.799262837246715
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3058 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6437 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.3563 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4374
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 26 | | 0.969726 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.048186 |
|
|||
|
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.053283 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.039725 |
|
|||
|
| 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.036708 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.039725 |
|
|||
|
| 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.036708 |
|
|||
|
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.035697 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9760
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197630
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030700
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.0713 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0572 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9428 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7429
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 11 | | 0.956655 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.052689 |
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.048866 |
|
|||
|
| 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.045837 |
|
|||
|
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.045833 |
|
|||
|
| 1 6 5 2 | 1 2 2 1 | 30 20 | 1338 | -0.039352 |
|
|||
|
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.045833 |
|
|||
|
| 1 7 5 3 | 1 2 2 1 | 30 23 | 1341 | -0.039352 |
|
|||
|
| 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.045747 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9653
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197035
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034309
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.2009 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3392 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6608 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0484
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 12 | | 0.973388 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.038779 |
|
|||
|
| 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.038779 |
|
|||
|
| 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.039900 |
|
|||
|
| 1 6 5 2 | 2 2 2 1 | 31 20 | 1368 | -0.036668 |
|
|||
|
| 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.039900 |
|
|||
|
| 1 7 5 3 | 2 2 2 1 | 31 23 | 1371 | -0.036668 |
|
|||
|
| 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.041800 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9788
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197321
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032624
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3959
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 26
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 11
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 12
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7441811160 20.2501982685
|
|||
|
2 0.9278818624 25.2489498594
|
|||
|
3 1.0012191731 27.2445595969
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -105.128193443496670
|
|||
|
@@ 1 2 -104.944492697060838
|
|||
|
@@ 1 3 -104.871155386393994
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.2502 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6472 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1060 % / 0.2468 %
|
|||
|
|
|||
|
||T1||/||T2|| : 16.8062
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 11 | | -0.471460 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.859470 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.015052 |
|
|||
|
| 5 5 5 5 | 2 1 2 2 | 27 26 | (-) 377 | 0.012639 |
|
|||
|
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.014373 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9806
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199647
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.011879
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.2489 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8347 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3519 % / 0.8134 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2095
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 11 | | 0.863870 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.480047 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.034787 |
|
|||
|
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.023691 |
|
|||
|
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.023691 |
|
|||
|
| 1 1 5 5 | 2 1 2 2 | 31 30 | (-) 1378 | -0.022659 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9897
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198831
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021590
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.2446 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1741 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2591 % / 0.5668 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9579
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 12 | | 0.965326 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 12 11 | (-) 77 | 0.020923 |
|
|||
|
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.019264 |
|
|||
|
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.019264 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9659
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199172
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018176
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1638
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 16
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7081408209 19.2694919524
|
|||
|
2 0.8427318127 22.9318991406
|
|||
|
3 1.3198017766 35.9136332240
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -105.164233738565912
|
|||
|
@@ 2 2 -105.029642746796540
|
|||
|
@@ 2 3 -104.552572782869305
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2695 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7183 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2817 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5442
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.981740 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.031015 |
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.054909 |
|
|||
|
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.038681 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.041733 |
|
|||
|
| 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.037764 |
|
|||
|
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.045790 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197705
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030211
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9319 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5558 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4442 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3176
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 5 | | 0.982534 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.035121 |
|
|||
|
| 1 1 2 1 | 3 3 1 2 | 9 8 | 135 | -0.032332 |
|
|||
|
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.057679 |
|
|||
|
| 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.042812 |
|
|||
|
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.039123 |
|
|||
|
| 5 1 2 5 | 3 3 1 2 | 12 32 | 1352 | -0.035841 |
|
|||
|
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.039572 |
|
|||
|
| 5 1 2 5 | 6 3 1 2 | 15 32 | 1355 | -0.036054 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197541
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031268
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.9136 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2583 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7417 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9559
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 7 | | 0.975858 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | 0.050035 |
|
|||
|
| 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | 0.042810 |
|
|||
|
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | -0.069846 |
|
|||
|
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.061038 |
|
|||
|
| 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.034128 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197239
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033116
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3258
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 16
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6055860622 16.4788350108
|
|||
|
2 0.8172073381 22.2373428566
|
|||
|
3 1.3039276513 35.4816763024
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -105.266788497264841
|
|||
|
@@ 2 2 -105.055167221355703
|
|||
|
@@ 2 3 -104.568446908136920
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4788 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4992 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1232 % / 0.3775 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.0961
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.978590 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.016819 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.018503 |
|
|||
|
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.017476 |
|
|||
|
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.018707 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9792
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199499
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014153
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.2373 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2808 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1954 % / 0.5239 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.7490
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 5 | | 0.986041 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 3 3 1 2 | 9 8 | (-) 135 | 0.017037 |
|
|||
|
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.021098 |
|
|||
|
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.020284 |
|
|||
|
| 5 1 2 5 | 3 3 1 2 | 12 32 | (-) 1352 | 0.017828 |
|
|||
|
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.020119 |
|
|||
|
| 5 1 2 5 | 6 3 1 2 | 15 32 | (-) 1355 | 0.018002 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199279
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016961
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.4817 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2074 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1900 % / 0.6026 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.1878
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 7 | | 0.954123 |
|
|||
|
| 6 5 | 2 2 | 17 | | 0.248116 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | -0.024048 |
|
|||
|
| 2 1 1 1 | 2 2 3 3 | 6 12 | (+) 204 | 0.018978 |
|
|||
|
| 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | -0.020610 |
|
|||
|
| 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | 0.027231 |
|
|||
|
| 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.029802 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9874
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199206
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017806
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1638
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 16
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 8
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7081408209 19.2694919523
|
|||
|
2 0.8427318127 22.9318991412
|
|||
|
3 1.3198017765 35.9136332206
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -105.164233738569365
|
|||
|
@@ 3 2 -105.029642746774087
|
|||
|
@@ 3 3 -104.552572782995441
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2695 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7183 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2817 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5442
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.981740 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.031015 |
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.041733 |
|
|||
|
| 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.037764 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.054909 |
|
|||
|
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.038681 |
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.045790 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197705
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030211
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9319 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5558 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4442 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3176
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 5 | | 0.982534 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.035121 |
|
|||
|
| 1 1 3 1 | 2 3 1 2 | 9 8 | 135 | -0.032332 |
|
|||
|
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.057679 |
|
|||
|
| 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.042812 |
|
|||
|
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.039572 |
|
|||
|
| 5 1 3 5 | 2 3 1 2 | 12 32 | 1352 | -0.036054 |
|
|||
|
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.039123 |
|
|||
|
| 5 1 3 5 | 5 3 1 2 | 15 32 | 1355 | -0.035841 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197541
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031268
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.9136 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2583 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7417 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9559
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 8 | | 0.975858 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | 0.050035 |
|
|||
|
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | -0.069846 |
|
|||
|
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.061038 |
|
|||
|
| 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | 0.042810 |
|
|||
|
| 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.034128 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197239
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033116
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3258
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 16
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 8
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6055860623 16.4788350140
|
|||
|
2 0.8172073381 22.2373428565
|
|||
|
3 1.3039276512 35.4816762997
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -105.266788497148781
|
|||
|
@@ 3 2 -105.055167221359838
|
|||
|
@@ 3 3 -104.568446908236538
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4788 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4992 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1232 % / 0.3775 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.0961
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.978590 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.018503 |
|
|||
|
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.017476 |
|
|||
|
| 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.016819 |
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.018707 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9792
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199499
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014153
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.2373 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2808 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1954 % / 0.5239 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.7490
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 5 | | 0.986041 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 2 3 1 2 | 9 8 | (-) 135 | 0.017037 |
|
|||
|
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.021098 |
|
|||
|
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.020119 |
|
|||
|
| 5 1 3 5 | 2 3 1 2 | 12 32 | (-) 1352 | 0.018002 |
|
|||
|
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.020284 |
|
|||
|
| 5 1 3 5 | 5 3 1 2 | 15 32 | (-) 1355 | 0.017828 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199279
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016961
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.4817 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2074 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1900 % / 0.6026 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.1878
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 8 | | 0.954123 |
|
|||
|
| 7 5 | 2 2 | 17 | | 0.248116 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | -0.024048 |
|
|||
|
| 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | 0.027231 |
|
|||
|
| 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.029802 |
|
|||
|
| 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | -0.020610 |
|
|||
|
| 2 1 3 2 | 2 5 1 1 | 7 11 | (+) 655 | -0.018978 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9874
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199206
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017806
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1386
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.295
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.2087876448 32.8927850311
|
|||
|
2 1.2159450619 33.0875482573
|
|||
|
3 1.7512026732 47.6526487706
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -104.663586914661408
|
|||
|
@@ 4 2 -104.656429497577832
|
|||
|
@@ 4 3 -104.121171886246756
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.8928 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9247 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0753 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8692
|
|||
|
|
|||
|
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 | 6 | | 0.699704 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.699704 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.035950 |
|
|||
|
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.033109 |
|
|||
|
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.029104 |
|
|||
|
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.030777 |
|
|||
|
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | -0.030777 |
|
|||
|
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.033109 |
|
|||
|
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.035950 |
|
|||
|
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | 0.029104 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9937
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197914
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028812
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.0875 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0032 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.9968 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0057
|
|||
|
|
|||
|
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 | 6 | | -0.700007 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.700007 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.031149 |
|
|||
|
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.031149 |
|
|||
|
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.029248 |
|
|||
|
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.030917 |
|
|||
|
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | 0.030917 |
|
|||
|
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | -0.031149 |
|
|||
|
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | -0.031149 |
|
|||
|
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | -0.029248 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9937
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197993
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028262
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 47.6526 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7374 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2626 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5724
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 3 | 3 | | 0.984619 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.064001 |
|
|||
|
| 6 1 3 5 | 1 4 1 2 | 7 33 | 1362 | 0.036500 |
|
|||
|
| 6 1 3 5 | 2 4 1 2 | 8 33 | 1363 | -0.033813 |
|
|||
|
| 6 1 3 5 | 2 5 1 2 | 8 34 | 1374 | -0.039074 |
|
|||
|
| 4 1 5 5 | 1 4 1 2 | 10 33 | 1365 | 0.036500 |
|
|||
|
| 4 1 5 5 | 1 4 2 2 | 11 33 | 1366 | -0.033813 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9900
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197724
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030084
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2763
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.1905976079 32.3978089468
|
|||
|
2 1.2177272392 33.1360437690
|
|||
|
3 1.7370368375 47.2671767715
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -104.681776951614225
|
|||
|
@@ 4 2 -104.654647320262896
|
|||
|
@@ 4 3 -104.135337721989757
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.3978 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3988 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1571 % / 0.4441 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.8583
|
|||
|
|
|||
|
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 | 6 | | 0.704857 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.704857 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.003907 |
|
|||
|
| 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | 0.004125 |
|
|||
|
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004442 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.003907 |
|
|||
|
| 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | -0.004125 |
|
|||
|
| 3 2 1 1 | 2 1 2 3 | 4 5 | (+) 76 | -0.003685 |
|
|||
|
| 3 2 1 1 | 1 2 2 3 | 3 6 | (+) 93 | 0.003685 |
|
|||
|
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004442 |
|
|||
|
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.008951 |
|
|||
|
| 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.006344 |
|
|||
|
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.010678 |
|
|||
|
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.006091 |
|
|||
|
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.006836 |
|
|||
|
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.009918 |
|
|||
|
| 7 2 5 1 | 2 1 2 2 | 17 3 | (+) 53 | -0.004073 |
|
|||
|
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.007038 |
|
|||
|
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.008192 |
|
|||
|
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.004031 |
|
|||
|
| 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.006344 |
|
|||
|
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.010678 |
|
|||
|
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.006091 |
|
|||
|
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.008951 |
|
|||
|
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004344 |
|
|||
|
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.006101 |
|
|||
|
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004344 |
|
|||
|
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | 0.008679 |
|
|||
|
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.006101 |
|
|||
|
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.003173 |
|
|||
|
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.009384 |
|
|||
|
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.009435 |
|
|||
|
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006836 |
|
|||
|
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.009918 |
|
|||
|
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.008192 |
|
|||
|
| 3 6 1 5 | 1 2 2 2 | 3 17 | (+) 291 | -0.004073 |
|
|||
|
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.007038 |
|
|||
|
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.004031 |
|
|||
|
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.003173 |
|
|||
|
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.009384 |
|
|||
|
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.009435 |
|
|||
|
| 4 1 1 1 | 1 2 1 3 | 1 12 | (+) 424 | -0.004197 |
|
|||
|
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.006516 |
|
|||
|
| 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | 0.004563 |
|
|||
|
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.006146 |
|
|||
|
| 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | -0.005271 |
|
|||
|
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.014463 |
|
|||
|
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.003329 |
|
|||
|
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.013043 |
|
|||
|
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.010765 |
|
|||
|
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.014497 |
|
|||
|
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | 0.006394 |
|
|||
|
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | -0.008749 |
|
|||
|
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.013364 |
|
|||
|
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.015354 |
|
|||
|
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.003673 |
|
|||
|
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.008134 |
|
|||
|
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | 0.005036 |
|
|||
|
| 8 1 5 1 | 1 2 1 3 | 8 12 | (+) 431 | 0.003393 |
|
|||
|
| 8 1 5 1 | 1 2 1 3 | 8 12 | (-) 431 | -0.004900 |
|
|||
|
| 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | -0.004563 |
|
|||
|
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.006146 |
|
|||
|
| 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.005271 |
|
|||
|
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.013364 |
|
|||
|
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.015354 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.008134 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 7 19 | (+) 493 | 0.003393 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 7 19 | (-) 493 | -0.004900 |
|
|||
|
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | 0.005036 |
|
|||
|
| 8 3 5 3 | 1 1 2 1 | 9 18 | (+) 486 | -0.004197 |
|
|||
|
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.006516 |
|
|||
|
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.013043 |
|
|||
|
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.014463 |
|
|||
|
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.003329 |
|
|||
|
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.010765 |
|
|||
|
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.014497 |
|
|||
|
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | 0.006394 |
|
|||
|
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | -0.008749 |
|
|||
|
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.003673 |
|
|||
|
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.007915 |
|
|||
|
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.004430 |
|
|||
|
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.007915 |
|
|||
|
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.004430 |
|
|||
|
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.003744 |
|
|||
|
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.003744 |
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.003830 |
|
|||
|
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.003400 |
|
|||
|
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.003285 |
|
|||
|
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.004911 |
|
|||
|
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.004282 |
|
|||
|
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.004165 |
|
|||
|
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.004228 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.003830 |
|
|||
|
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.004228 |
|
|||
|
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.004911 |
|
|||
|
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.004282 |
|
|||
|
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.004165 |
|
|||
|
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.003400 |
|
|||
|
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.003285 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9995
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199398
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003101
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.1360 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3415 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1603 % / 0.4982 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.2827
|
|||
|
|
|||
|
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 | 6 | | -0.704770 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.704770 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.017131 |
|
|||
|
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.017131 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9970
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199340
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016229
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 47.2672 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4675 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1376 % / 0.3949 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6671
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 3 | 3 | | 0.992949 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 3 5 | 1 4 1 2 | 7 33 | (-) 1362 | -0.017980 |
|
|||
|
| 6 1 3 5 | 2 4 1 2 | 8 33 | (-) 1363 | 0.016734 |
|
|||
|
| 6 1 3 5 | 2 5 1 2 | 8 34 | (-) 1374 | 0.019429 |
|
|||
|
| 4 1 5 5 | 1 4 1 2 | 10 33 | (-) 1365 | -0.017980 |
|
|||
|
| 4 1 5 5 | 1 4 2 2 | 11 33 | (-) 1366 | 0.016734 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9937
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199467
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014595
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1907
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 13
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 30
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 31
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8411636654 22.8892276821
|
|||
|
2 0.9312744315 25.3412663610
|
|||
|
3 1.0217241377 27.8025280684
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -105.031210894089568
|
|||
|
@@ 5 2 -104.941100127948587
|
|||
|
@@ 5 3 -104.850650421738194
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8892 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2967 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7033 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9993
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 30 | | -0.418491 |
|
|||
|
| 5 1 | 1 3 | 13 | | 0.885668 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.070291 |
|
|||
|
| 5 1 1 1 | 2 2 3 3 | 14 12 | 388 | 0.033232 |
|
|||
|
| 5 1 1 1 | 4 2 3 3 | 16 12 | 390 | 0.033232 |
|
|||
|
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.078185 |
|
|||
|
| 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | 0.034636 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9869
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197278
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032883
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.3413 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8666 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1334 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5600
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 30 | | 0.895165 |
|
|||
|
| 5 1 | 1 3 | 13 | | 0.402622 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.047718 |
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.038831 |
|
|||
|
| 7 3 3 3 | 1 1 1 1 | 22 18 | 600 | -0.040323 |
|
|||
|
| 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.047718 |
|
|||
|
| 5 5 1 5 | 1 2 3 1 | 13 21 | 693 | -0.040323 |
|
|||
|
| 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | 0.066079 |
|
|||
|
| 7 5 3 5 | 2 3 1 2 | 23 28 | 941 | -0.044834 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.038831 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9903
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196842
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035403
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.8025 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4333 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5667 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1612
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 2 2 | 31 | | 0.905059 |
|
|||
|
| 6 2 | 1 1 | 19 | | 0.271801 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.271801 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 2 2 1 1 | 26 17 | 570 | 0.032624 |
|
|||
|
| 7 3 3 3 | 2 1 1 1 | 23 18 | 601 | -0.036798 |
|
|||
|
| 5 5 1 5 | 5 1 3 1 | 17 20 | 663 | 0.032624 |
|
|||
|
| 5 5 1 5 | 2 2 3 1 | 14 21 | 694 | -0.036798 |
|
|||
|
| 7 5 3 5 | 3 3 1 2 | 24 28 | 942 | -0.065336 |
|
|||
|
| 2 6 5 5 | 2 2 2 2 | 20 17 | 1394 | 0.040544 |
|
|||
|
| 3 7 5 5 | 2 2 2 2 | 20 17 | 1754 | 0.040544 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9896
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197417
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032042
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3780
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 13
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 30
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 31
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7567833631 20.5931228558
|
|||
|
2 0.9183657819 24.9900041356
|
|||
|
3 0.9790747015 26.6419778725
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -105.115591196413703
|
|||
|
@@ 5 2 -104.954008777605367
|
|||
|
@@ 5 3 -104.893299857979670
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.5931 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6299 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0954 % / 0.2747 %
|
|||
|
|
|||
|
||T1||/||T2|| : 16.4074
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 30 | | -0.596939 |
|
|||
|
| 5 1 | 1 3 | 13 | | 0.768967 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.013094 |
|
|||
|
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.013176 |
|
|||
|
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.013176 |
|
|||
|
| 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.014052 |
|
|||
|
| 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.014052 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9739
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199630
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.012167
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.9900 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8054 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3461 % / 0.8485 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0944
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 30 | | 0.788157 |
|
|||
|
| 5 1 | 1 3 | 13 | | 0.602475 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.025641 |
|
|||
|
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.023187 |
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.022648 |
|
|||
|
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.023187 |
|
|||
|
| 7 5 3 5 | 2 3 1 2 | 23 28 | (-) 941 | -0.022179 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.022648 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9937
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198802
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021860
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.6420 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3391 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1719 % / 0.4890 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.2598
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 2 2 | 31 | | 0.839659 |
|
|||
|
| 6 2 | 1 1 | 19 | | -0.337394 |
|
|||
|
| 7 3 | 1 1 | 22 | | -0.337394 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.017662 |
|
|||
|
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.017662 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9661
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199338
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016260
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1630
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 19
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 10
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6888416451 18.7443346650
|
|||
|
2 0.8116123491 22.0850954598
|
|||
|
3 1.2547932439 34.1446610628
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -105.183532914354814
|
|||
|
@@ 6 2 -105.060762210408157
|
|||
|
@@ 6 3 -104.617581315605420
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7443 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4688 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5312 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2054
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.970457 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.036994 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.050790 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.039135 |
|
|||
|
| 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.036032 |
|
|||
|
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.045093 |
|
|||
|
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.033549 |
|
|||
|
| 2 1 5 1 | 1 5 1 2 | 17 10 | 809 | -0.042291 |
|
|||
|
| 2 1 5 1 | 2 5 1 2 | 18 10 | 810 | -0.033106 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9770
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197453
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031820
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0851 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9321 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0679 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8817
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 19 | | 0.982021 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.035725 |
|
|||
|
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.040073 |
|
|||
|
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.039836 |
|
|||
|
| 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.036067 |
|
|||
|
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.058141 |
|
|||
|
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.038083 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9874
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197921
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028761
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.1447 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8770 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1230 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5696
|
|||
|
|
|||
|
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 | 10 | | 0.979407 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | -0.071579 |
|
|||
|
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.053512 |
|
|||
|
| 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | 0.047418 |
|
|||
|
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.077240 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9876
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196852
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035344
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3240
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 19
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 10
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6311596547 17.1747278626
|
|||
|
2 0.8004874537 21.7823716574
|
|||
|
3 1.2393395127 33.7241436460
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -105.241214904743799
|
|||
|
@@ 6 2 -105.071887105785365
|
|||
|
@@ 6 3 -104.633035046794021
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1747 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3738 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1689 % / 0.4573 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.5973
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.970746 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.017002 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.018752 |
|
|||
|
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.017569 |
|
|||
|
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.018680 |
|
|||
|
| 2 1 5 1 | 1 5 1 2 | 17 10 | (-) 809 | 0.016019 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9715
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199373
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015827
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7824 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4168 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1456 % / 0.4376 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.0558
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 19 | | 0.983396 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.017663 |
|
|||
|
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.019813 |
|
|||
|
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.019761 |
|
|||
|
| 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.017821 |
|
|||
|
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.016612 |
|
|||
|
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.019458 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199416
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015274
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.7241 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0339 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2778 % / 0.6882 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1249
|
|||
|
|
|||
|
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 | 10 | | 0.984394 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 2 1 | 1 5 1 3 | 10 15 | (+) 902 | -0.028203 |
|
|||
|
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | 0.035577 |
|
|||
|
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | -0.027703 |
|
|||
|
| 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | -0.023547 |
|
|||
|
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.028916 |
|
|||
|
| 5 3 3 2 | 4 2 1 1 | 14 5 | (+) 1326 | -0.022309 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199032
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019658
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1630
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 19
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 11
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6888416452 18.7443346666
|
|||
|
2 0.8116123490 22.0850954594
|
|||
|
3 1.2547932437 34.1446610588
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -105.183532914297729
|
|||
|
@@ 7 2 -105.060762210422752
|
|||
|
@@ 7 3 -104.617581315755587
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7443 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4688 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5312 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2054
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.970457 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.036032 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.050790 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.039135 |
|
|||
|
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.036994 |
|
|||
|
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.045093 |
|
|||
|
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.033549 |
|
|||
|
| 3 1 5 1 | 1 5 1 2 | 17 10 | 989 | -0.042291 |
|
|||
|
| 3 1 5 1 | 2 5 1 2 | 18 10 | 990 | -0.033106 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9770
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197453
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031820
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0851 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9321 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0679 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8817
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 19 | | 0.982021 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.036067 |
|
|||
|
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.040073 |
|
|||
|
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.039836 |
|
|||
|
| 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.035725 |
|
|||
|
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.058141 |
|
|||
|
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.038083 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9874
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197921
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028761
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.1447 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8770 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1230 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5696
|
|||
|
|
|||
|
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 | 11 | | 0.979407 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | -0.071579 |
|
|||
|
| 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | 0.047418 |
|
|||
|
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.053512 |
|
|||
|
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.077240 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9876
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196852
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035344
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3240
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 19
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 11
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6311596548 17.1747278652
|
|||
|
2 0.8004874537 21.7823716582
|
|||
|
3 1.2393395126 33.7241436437
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -105.241214904648459
|
|||
|
@@ 7 2 -105.071887105757213
|
|||
|
@@ 7 3 -104.633035046876515
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1747 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3738 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1689 % / 0.4573 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.5973
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.970746 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.017569 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.018752 |
|
|||
|
| 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.017002 |
|
|||
|
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.018680 |
|
|||
|
| 3 1 5 1 | 1 5 1 2 | 17 10 | (-) 989 | 0.016019 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9715
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199373
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015827
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7824 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4168 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1456 % / 0.4376 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.0558
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 19 | | 0.983396 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.017821 |
|
|||
|
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.019813 |
|
|||
|
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.019761 |
|
|||
|
| 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.017663 |
|
|||
|
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.016612 |
|
|||
|
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.019458 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199416
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015274
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.7241 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0339 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2778 % / 0.6882 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1249
|
|||
|
|
|||
|
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 | 11 | | 0.984394 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 1 2 | 1 2 1 1 | 1 17 | (+) 1113 | -0.028203 |
|
|||
|
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | 0.035577 |
|
|||
|
| 7 2 1 2 | 3 2 2 1 | 6 17 | (+) 1118 | 0.022309 |
|
|||
|
| 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | -0.023547 |
|
|||
|
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | -0.027703 |
|
|||
|
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.028916 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199032
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019658
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1378
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.441
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.0522683644 28.6336787544
|
|||
|
2 1.0540571557 28.6823542420
|
|||
|
3 1.7498411057 47.6155986342
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -104.820106195115699
|
|||
|
@@ 8 2 -104.818317403806503
|
|||
|
@@ 8 3 -104.122533453747891
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.6337 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1132 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.8868 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2112
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.690829 |
|
|||
|
| 7 2 | 1 1 | 4 | | -0.690824 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.027540 |
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.032917 |
|
|||
|
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.032412 |
|
|||
|
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.027540 |
|
|||
|
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.032413 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.032917 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9799
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198104
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027472
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.6824 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8066 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.1934 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6776
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.691687 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.691683 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.032267 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.032271 |
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.033355 |
|
|||
|
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.032771 |
|
|||
|
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.032771 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.033355 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9815
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197794
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029620
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 47.6156 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8220 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.1780 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7017
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 2 | 11 | | 0.978409 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.036692 |
|
|||
|
| 5 2 1 3 | 4 1 1 1 | 4 6 | 174 | -0.034231 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.036692 |
|
|||
|
| 1 2 5 3 | 2 1 2 1 | 31 6 | 201 | -0.034231 |
|
|||
|
| 5 8 1 5 | 1 1 1 2 | 1 9 | 273 | -0.040759 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.036777 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.036780 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197810
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029516
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2745
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.441
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.0221131011 27.8131122996
|
|||
|
2 1.0515184141 28.6132715704
|
|||
|
3 1.7106662599 46.5495968525
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -104.850261458386157
|
|||
|
@@ 8 2 -104.820856145352082
|
|||
|
@@ 8 3 -104.161708299594849
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.8131 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4302 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1638 % / 0.4061 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.2093
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.690242 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.690242 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.015882 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.015882 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9764
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199429
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015098
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.6133 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2770 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1977 % / 0.5252 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.7185
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | -0.694652 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.694652 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | 0.005065 |
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 28 5 | (-) 164 | 0.005899 |
|
|||
|
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.004276 |
|
|||
|
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | 0.003662 |
|
|||
|
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 171 | 0.004107 |
|
|||
|
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003842 |
|
|||
|
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.004583 |
|
|||
|
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.003842 |
|
|||
|
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.005065 |
|
|||
|
| 6 2 2 3 | 3 1 1 1 | 21 6 | (-) 191 | -0.005899 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | -0.010300 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.003662 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | 0.004276 |
|
|||
|
| 1 2 5 3 | 4 1 1 1 | 28 6 | (-) 198 | -0.004107 |
|
|||
|
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.005140 |
|
|||
|
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.004158 |
|
|||
|
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.004583 |
|
|||
|
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.003651 |
|
|||
|
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | -0.003651 |
|
|||
|
| 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | 0.003515 |
|
|||
|
| 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | -0.003515 |
|
|||
|
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | 0.008459 |
|
|||
|
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | 0.008459 |
|
|||
|
| 6 3 1 1 | 2 1 3 3 | 8 5 | (+) 394 | 0.004829 |
|
|||
|
| 6 3 1 1 | 2 1 3 3 | 8 5 | (-) 394 | -0.004120 |
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | (+) 376 | -0.013521 |
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | 0.012876 |
|
|||
|
| 5 3 2 1 | 2 2 1 2 | 11 4 | (+) 377 | 0.004829 |
|
|||
|
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.007331 |
|
|||
|
| 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | -0.004045 |
|
|||
|
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | 0.003659 |
|
|||
|
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004529 |
|
|||
|
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | -0.003869 |
|
|||
|
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.005722 |
|
|||
|
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | 0.004378 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.016018 |
|
|||
|
| 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | -0.004736 |
|
|||
|
| 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.005177 |
|
|||
|
| 6 1 1 3 | 3 5 2 1 | 6 12 | (-) 532 | 0.005371 |
|
|||
|
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.004020 |
|
|||
|
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.004434 |
|
|||
|
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | -0.003608 |
|
|||
|
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.011395 |
|
|||
|
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.004079 |
|
|||
|
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003759 |
|
|||
|
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | -0.003794 |
|
|||
|
| 2 7 5 5 | 1 2 1 1 | 17 14 | (+) 583 | 0.003932 |
|
|||
|
| 2 7 5 5 | 1 2 1 1 | 17 14 | (-) 583 | -0.005371 |
|
|||
|
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.003702 |
|
|||
|
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.008459 |
|
|||
|
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.008459 |
|
|||
|
| 7 2 1 1 | 2 1 3 3 | 8 5 | (-) 754 | 0.004120 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.012876 |
|
|||
|
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.007331 |
|
|||
|
| 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | 0.004045 |
|
|||
|
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003659 |
|
|||
|
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | -0.004529 |
|
|||
|
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.003869 |
|
|||
|
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | 0.005722 |
|
|||
|
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004378 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.016018 |
|
|||
|
| 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.004736 |
|
|||
|
| 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | 0.005177 |
|
|||
|
| 5 1 3 2 | 4 3 1 1 | 14 9 | (-) 840 | 0.005371 |
|
|||
|
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.011395 |
|
|||
|
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.004079 |
|
|||
|
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.003608 |
|
|||
|
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003794 |
|
|||
|
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | 0.003759 |
|
|||
|
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | -0.004020 |
|
|||
|
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | 0.004434 |
|
|||
|
| 7 6 1 5 | 3 1 1 1 | 3 13 | (+) 909 | 0.003932 |
|
|||
|
| 7 6 1 5 | 3 1 1 1 | 3 13 | (-) 909 | -0.005371 |
|
|||
|
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | -0.003702 |
|
|||
|
| 8 1 1 1 | 1 5 1 2 | 1 10 | (+) 1126 | -0.003840 |
|
|||
|
| 8 1 1 1 | 1 5 1 2 | 1 10 | (-) 1126 | 0.005666 |
|
|||
|
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.005065 |
|
|||
|
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.005899 |
|
|||
|
| 8 1 1 1 | 1 5 3 2 | 3 10 | (+) 1128 | -0.004875 |
|
|||
|
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.014509 |
|
|||
|
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.003560 |
|
|||
|
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.004107 |
|
|||
|
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.004631 |
|
|||
|
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.005341 |
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | -0.012987 |
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.016522 |
|
|||
|
| 7 1 2 1 | 3 5 1 2 | 6 10 | (+) 1131 | -0.003929 |
|
|||
|
| 7 1 2 1 | 3 5 1 2 | 6 10 | (-) 1131 | 0.004446 |
|
|||
|
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.004425 |
|
|||
|
| 6 1 3 1 | 2 5 1 2 | 8 10 | (+) 1133 | 0.005123 |
|
|||
|
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.006131 |
|
|||
|
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.013660 |
|
|||
|
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.003532 |
|
|||
|
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005957 |
|
|||
|
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | -0.004067 |
|
|||
|
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | 0.004924 |
|
|||
|
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | -0.015587 |
|
|||
|
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.004173 |
|
|||
|
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | -0.007481 |
|
|||
|
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.004417 |
|
|||
|
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.005198 |
|
|||
|
| 8 3 1 3 | 1 2 2 1 | 2 19 | (+) 1226 | -0.005123 |
|
|||
|
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | 0.006131 |
|
|||
|
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004924 |
|
|||
|
| 7 3 2 3 | 3 1 1 1 | 6 18 | (+) 1219 | 0.003840 |
|
|||
|
| 7 3 2 3 | 3 1 1 1 | 6 18 | (-) 1219 | -0.005666 |
|
|||
|
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.010300 |
|
|||
|
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.014509 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | -0.003560 |
|
|||
|
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.015587 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | 0.005065 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | 0.005899 |
|
|||
|
| 6 3 3 3 | 2 1 1 1 | 8 18 | (+) 1221 | 0.004875 |
|
|||
|
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | -0.004173 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.012987 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.016522 |
|
|||
|
| 4 3 5 3 | 1 1 2 1 | 11 18 | (+) 1224 | 0.003929 |
|
|||
|
| 4 3 5 3 | 1 1 2 1 | 11 18 | (-) 1224 | -0.004446 |
|
|||
|
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.013660 |
|
|||
|
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | -0.005140 |
|
|||
|
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.005198 |
|
|||
|
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | 0.004158 |
|
|||
|
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | 0.005957 |
|
|||
|
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.004067 |
|
|||
|
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.007481 |
|
|||
|
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | -0.004417 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | 0.004107 |
|
|||
|
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.003532 |
|
|||
|
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.004631 |
|
|||
|
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.005341 |
|
|||
|
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.004425 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9856
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199276
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003401
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 46.5496 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4283 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1295 % / 0.4422 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.1880
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 2 | 11 | | -0.905467 |
|
|||
|
| 6 3 | 2 1 | 8 | | 0.279738 |
|
|||
|
| 7 2 | 2 1 | 5 | | 0.279738 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 5 2 1 1 | 29 5 | (-) 165 | -0.016420 |
|
|||
|
| 5 2 1 3 | 4 1 1 1 | 4 6 | (-) 174 | 0.015305 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 22 6 | (-) 192 | -0.016420 |
|
|||
|
| 1 2 5 3 | 2 1 2 1 | 31 6 | (-) 201 | 0.015305 |
|
|||
|
| 5 8 1 5 | 1 1 1 2 | 1 9 | (-) 273 | 0.016384 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9888
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199428
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015122
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 31
|
|||
|
Number of t2 amplitudes : 1964
|
|||
|
Total number of amplitudes in ccsd : 1995
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -105.8723745594690655
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -105.8841360116229282
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -105.8871092357281469
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -105.8871350238919433
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -105.8871429354315552
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -105.8871424965410029
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -105.8871427714243652
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -105.8871428071209664
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -105.8871427942059995
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -105.8871427936567216
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -105.887142793657
|
|||
|
Final 2-norm of the CC vector function: 6.47952665D-08
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -105.6634351912
|
|||
|
|
|||
|
Total RSTAR energy: -105.8723745595
|
|||
|
|
|||
|
Total CCSD energy: -105.8871427937
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 1995
|
|||
|
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 0.8512316567 23.1631916620
|
|||
|
2 0.9524944947 25.9186936531
|
|||
|
3 1.0639929793 28.9527217578
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -105.035911136962454
|
|||
|
@@ 1 2 -104.934648298957555
|
|||
|
@@ 1 3 -104.823149814307754
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1632 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4624 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5376 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2218
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 26 | | 0.959778 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.068448 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.039200 |
|
|||
|
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.066311 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.041979 |
|
|||
|
| 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.039310 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.041979 |
|
|||
|
| 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.039310 |
|
|||
|
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.043897 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9697
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196431
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037617
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.9187 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9069 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0931 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8406
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 11 | | 0.946804 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.072408 |
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.057497 |
|
|||
|
| 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.059612 |
|
|||
|
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.051332 |
|
|||
|
| 1 6 5 2 | 1 2 2 1 | 30 20 | 1338 | -0.042951 |
|
|||
|
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.051332 |
|
|||
|
| 1 7 5 3 | 1 2 2 1 | 30 23 | 1341 | -0.042951 |
|
|||
|
| 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.053770 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9594
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195864
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040463
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.9527 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0512 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9488 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9319
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 12 | | 0.966147 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | 0.042318 |
|
|||
|
| 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.055153 |
|
|||
|
| 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.055153 |
|
|||
|
| 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.046226 |
|
|||
|
| 1 6 5 2 | 2 2 2 1 | 31 20 | 1368 | -0.041058 |
|
|||
|
| 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.046226 |
|
|||
|
| 1 7 5 3 | 2 2 2 1 | 31 23 | 1371 | -0.041058 |
|
|||
|
| 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.050790 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9755
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196011
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039743
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3959
|
|||
|
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 0.7429035250 20.2154332490
|
|||
|
2 0.9254326334 25.1823029469
|
|||
|
3 0.9939551578 27.0468956862
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -105.144239268682455
|
|||
|
@@ 1 2 -104.961710160293208
|
|||
|
@@ 1 3 -104.893187635861409
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.2154 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4889 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1278 % / 0.3833 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.9514
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 11 | | -0.476052 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.856284 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.020404 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.014870 |
|
|||
|
| 5 5 5 5 | 2 1 2 2 | 27 26 | (-) 377 | 0.015268 |
|
|||
|
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.017287 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9803
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199488
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014299
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.1823 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5821 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3151 % / 1.1027 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3384
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 11 | | 0.861947 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.482861 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.048121 |
|
|||
|
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.026175 |
|
|||
|
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.026175 |
|
|||
|
| 1 1 5 5 | 2 1 2 2 | 31 30 | (-) 1378 | -0.026156 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9902
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198577
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023815
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.0469 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7776 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3452 % / 0.8772 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9893
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 12 | | 0.966297 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 12 11 | (-) 77 | 0.028434 |
|
|||
|
| 6 2 5 1 | 1 1 2 3 | 16 5 | (+) 621 | 0.024083 |
|
|||
|
| 6 2 5 1 | 1 1 2 3 | 16 5 | (-) 621 | 0.024324 |
|
|||
|
| 7 3 5 1 | 1 1 2 3 | 16 5 | (+) 792 | 0.024083 |
|
|||
|
| 7 3 5 1 | 1 1 2 3 | 16 5 | (-) 792 | 0.024324 |
|
|||
|
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.023671 |
|
|||
|
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.023671 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9685
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198774
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022112
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1638
|
|||
|
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 0.7037969510 19.1512892388
|
|||
|
2 0.8344064480 22.7053544448
|
|||
|
3 1.3086875213 35.6111989525
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -105.183345842681177
|
|||
|
@@ 2 2 -105.052736345621682
|
|||
|
@@ 2 3 -104.578455272371428
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.1513 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5283 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4717 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2730
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.976363 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.040000 |
|
|||
|
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.041130 |
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.071540 |
|
|||
|
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.045935 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.048343 |
|
|||
|
| 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.042102 |
|
|||
|
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.054810 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196498
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037265
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7054 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2761 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7239 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0846
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 5 | | 0.976980 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.049228 |
|
|||
|
| 1 1 2 1 | 3 3 1 2 | 9 8 | 135 | -0.048431 |
|
|||
|
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.074593 |
|
|||
|
| 1 1 2 1 | 1 4 1 2 | 7 9 | 151 | 0.038647 |
|
|||
|
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | 0.038752 |
|
|||
|
| 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.045078 |
|
|||
|
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.045241 |
|
|||
|
| 5 1 2 5 | 3 3 1 2 | 12 32 | 1352 | -0.040351 |
|
|||
|
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.046671 |
|
|||
|
| 5 1 2 5 | 6 3 1 2 | 15 32 | 1355 | -0.040556 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9886
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196241
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038595
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.6112 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9464 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0536 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3345
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 7 | | 0.957467 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | 0.049772 |
|
|||
|
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | -0.087669 |
|
|||
|
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.075733 |
|
|||
|
| 2 5 1 5 | 1 3 3 2 | 5 28 | 491 | -0.057110 |
|
|||
|
| 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.058826 |
|
|||
|
| 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.061696 |
|
|||
|
| 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.051279 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9725
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194881
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044960
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3258
|
|||
|
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 0.6040384215 16.4367215647
|
|||
|
2 0.8098924357 22.0382942367
|
|||
|
3 1.2946564905 35.2293951822
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -105.283104372169106
|
|||
|
@@ 2 2 -105.077250357952522
|
|||
|
@@ 2 3 -104.592486303182540
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4367 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3141 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1203 % / 0.5656 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.0326
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.976895 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 3 2 1 2 | 9 27 | (-) 477 | 0.016843 |
|
|||
|
| 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.018998 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.022889 |
|
|||
|
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.020587 |
|
|||
|
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.023573 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9780
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199313
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016564
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0383 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9706 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2161 % / 0.8133 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8055
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 5 | | 0.983906 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.024560 |
|
|||
|
| 1 1 2 1 | 3 3 1 2 | 9 8 | (-) 135 | 0.024107 |
|
|||
|
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.026620 |
|
|||
|
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.024553 |
|
|||
|
| 5 1 2 5 | 3 3 1 2 | 12 32 | (-) 1352 | 0.020363 |
|
|||
|
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.024023 |
|
|||
|
| 5 1 2 5 | 6 3 1 2 | 15 32 | (-) 1355 | 0.020421 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198968
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020291
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.2294 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7053 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1960 % / 1.0988 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7313
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 7 | | 0.944952 |
|
|||
|
| 6 5 | 2 2 | 17 | | 0.266385 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | -0.024112 |
|
|||
|
| 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | 0.034179 |
|
|||
|
| 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.040667 |
|
|||
|
| 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.040207 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9843
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198701
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022757
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1638
|
|||
|
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 0.7037969510 19.1512892390
|
|||
|
2 0.8344064481 22.7053544455
|
|||
|
3 1.3086875213 35.6111989519
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -105.183345842672423
|
|||
|
@@ 3 2 -105.052736345594283
|
|||
|
@@ 3 3 -104.578455272391508
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.1513 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5283 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4717 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2730
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.976363 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.040000 |
|
|||
|
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.041130 |
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.048343 |
|
|||
|
| 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.042102 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.071540 |
|
|||
|
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.045935 |
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.054810 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196498
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037265
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7054 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2761 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7239 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0846
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 5 | | 0.976980 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.049228 |
|
|||
|
| 4 1 2 1 | 1 4 1 2 | 7 9 | 151 | 0.038647 |
|
|||
|
| 1 1 3 1 | 2 3 1 2 | 9 8 | 135 | -0.048431 |
|
|||
|
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.074593 |
|
|||
|
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | 0.038752 |
|
|||
|
| 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.045078 |
|
|||
|
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.046671 |
|
|||
|
| 5 1 3 5 | 2 3 1 2 | 12 32 | 1352 | -0.040556 |
|
|||
|
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.045241 |
|
|||
|
| 5 1 3 5 | 5 3 1 2 | 15 32 | 1355 | -0.040351 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9886
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196241
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038595
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.6112 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9464 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0536 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3345
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 8 | | 0.957467 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | 0.049772 |
|
|||
|
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | -0.087669 |
|
|||
|
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.075733 |
|
|||
|
| 3 5 1 5 | 1 3 3 2 | 5 28 | 491 | -0.057110 |
|
|||
|
| 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.058826 |
|
|||
|
| 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.061696 |
|
|||
|
| 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.051279 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9725
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194881
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044960
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3258
|
|||
|
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 0.6040384215 16.4367215643
|
|||
|
2 0.8098924357 22.0382942373
|
|||
|
3 1.2946564904 35.2293951813
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -105.283104372184070
|
|||
|
@@ 3 2 -105.077250357930652
|
|||
|
@@ 3 3 -104.592486303214940
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4367 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3141 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1203 % / 0.5656 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.0326
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.976895 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 2 2 1 2 | 9 27 | (-) 477 | 0.016843 |
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.022889 |
|
|||
|
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.020587 |
|
|||
|
| 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.018998 |
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.023573 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9780
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199313
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016564
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0383 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9706 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2161 % / 0.8133 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8055
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 5 | | 0.983906 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.024560 |
|
|||
|
| 1 1 3 1 | 2 3 1 2 | 9 8 | (-) 135 | 0.024107 |
|
|||
|
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.026620 |
|
|||
|
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.024023 |
|
|||
|
| 5 1 3 5 | 2 3 1 2 | 12 32 | (-) 1352 | 0.020421 |
|
|||
|
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.024553 |
|
|||
|
| 5 1 3 5 | 5 3 1 2 | 15 32 | (-) 1355 | 0.020363 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198968
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020291
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.2294 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7053 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1960 % / 1.0988 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7313
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 8 | | 0.944952 |
|
|||
|
| 7 5 | 2 2 | 17 | | 0.266385 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | -0.024112 |
|
|||
|
| 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | 0.034179 |
|
|||
|
| 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.040667 |
|
|||
|
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.040207 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9843
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198701
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022757
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1386
|
|||
|
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 1.1984485483 32.6114439026
|
|||
|
2 1.2039155715 32.7602091719
|
|||
|
3 1.3406734212 36.4815795651
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -104.688694245395752
|
|||
|
@@ 4 2 -104.683227222175958
|
|||
|
@@ 4 3 -104.546469372431147
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.6114 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5929 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4071 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3245
|
|||
|
|
|||
|
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 | 6 | | 0.694935 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.694935 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.039292 |
|
|||
|
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.037795 |
|
|||
|
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.039441 |
|
|||
|
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.037632 |
|
|||
|
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | -0.037632 |
|
|||
|
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.037795 |
|
|||
|
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.039292 |
|
|||
|
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | 0.039441 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9888
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196563
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036917
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.7602 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4485 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5515 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2113
|
|||
|
|
|||
|
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 | 6 | | -0.694435 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.694435 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.039838 |
|
|||
|
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.037988 |
|
|||
|
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | 0.037988 |
|
|||
|
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | -0.039838 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196416
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037691
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.4816 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6008 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.3992 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0777
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 3 | 3 | | -0.063497 |
|
|||
|
| 8 5 | 1 2 | 9 | | 0.043543 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.745418 |
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.583172 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9496
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015502
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199398
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2763
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.1802131892 32.1152345410
|
|||
|
2 1.2058177743 32.8119707433
|
|||
|
3 1.3127213871 35.7209660239
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -104.706929604457130
|
|||
|
@@ 4 2 -104.681325019368927
|
|||
|
@@ 4 3 -104.574421406595945
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.1152 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0154 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1928 % / 0.7918 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0281
|
|||
|
|
|||
|
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 | 6 | | 0.703507 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.703507 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.020412 |
|
|||
|
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.020412 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9953
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199013
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019846
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.8120 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9069 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2003 % / 0.8928 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5122
|
|||
|
|
|||
|
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 | 6 | | -0.703228 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.703228 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 39 | -0.008352 |
|
|||
|
| 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | 0.008498 |
|
|||
|
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.005205 |
|
|||
|
| 3 2 1 1 | 1 1 2 3 | 3 5 | (+) 75 | 0.008762 |
|
|||
|
| 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | 0.008498 |
|
|||
|
| 3 2 1 1 | 1 1 3 3 | 5 5 | (-) 77 | 0.004343 |
|
|||
|
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.004804 |
|
|||
|
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | -0.005205 |
|
|||
|
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | -0.004804 |
|
|||
|
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.009819 |
|
|||
|
| 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.004366 |
|
|||
|
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.009819 |
|
|||
|
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.007941 |
|
|||
|
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.008842 |
|
|||
|
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.014291 |
|
|||
|
| 7 2 5 1 | 2 1 2 2 | 17 3 | (+) 53 | -0.005520 |
|
|||
|
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.010824 |
|
|||
|
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.016285 |
|
|||
|
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.007753 |
|
|||
|
| 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | -0.004366 |
|
|||
|
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | -0.009819 |
|
|||
|
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | -0.007941 |
|
|||
|
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | -0.009819 |
|
|||
|
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004813 |
|
|||
|
| 1 1 3 2 | 1 3 1 1 | 8 9 | (-) 152 | 0.005082 |
|
|||
|
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | -0.004813 |
|
|||
|
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | 0.004813 |
|
|||
|
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.004813 |
|
|||
|
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | 0.004292 |
|
|||
|
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | -0.012359 |
|
|||
|
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | 0.014406 |
|
|||
|
| 7 1 5 2 | 2 3 2 1 | 17 9 | (-) 161 | -0.004680 |
|
|||
|
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | -0.008842 |
|
|||
|
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | -0.014291 |
|
|||
|
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | -0.016285 |
|
|||
|
| 3 6 1 5 | 1 2 2 2 | 3 17 | (+) 291 | 0.005520 |
|
|||
|
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | 0.010824 |
|
|||
|
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | 0.007753 |
|
|||
|
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.004292 |
|
|||
|
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.012359 |
|
|||
|
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.014406 |
|
|||
|
| 1 6 3 5 | 1 2 1 2 | 8 17 | (-) 296 | -0.004680 |
|
|||
|
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.005774 |
|
|||
|
| 4 1 1 1 | 1 1 2 2 | 2 6 | (-) 371 | -0.007857 |
|
|||
|
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.008465 |
|
|||
|
| 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | 0.004366 |
|
|||
|
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.007857 |
|
|||
|
| 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | -0.005129 |
|
|||
|
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.018073 |
|
|||
|
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004406 |
|
|||
|
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.015830 |
|
|||
|
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.012842 |
|
|||
|
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.020377 |
|
|||
|
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | 0.006539 |
|
|||
|
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | -0.010731 |
|
|||
|
| 3 1 2 1 | 1 1 1 2 | 4 6 | (-) 373 | 0.007857 |
|
|||
|
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.014899 |
|
|||
|
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.019380 |
|
|||
|
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004480 |
|
|||
|
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005425 |
|
|||
|
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.011027 |
|
|||
|
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | 0.004404 |
|
|||
|
| 8 1 5 1 | 1 2 1 3 | 8 12 | (-) 431 | -0.005213 |
|
|||
|
| 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | 0.004366 |
|
|||
|
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | 0.007857 |
|
|||
|
| 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | 0.005129 |
|
|||
|
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | 0.014899 |
|
|||
|
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.019380 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | -0.011027 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 7 19 | (-) 493 | 0.005213 |
|
|||
|
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | -0.004404 |
|
|||
|
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | -0.008465 |
|
|||
|
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | 0.015830 |
|
|||
|
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.018073 |
|
|||
|
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | -0.004406 |
|
|||
|
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | -0.012842 |
|
|||
|
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | 0.020377 |
|
|||
|
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.006539 |
|
|||
|
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.010731 |
|
|||
|
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | -0.004480 |
|
|||
|
| 4 5 1 5 | 1 5 3 2 | 3 30 | (-) 588 | -0.005425 |
|
|||
|
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | 0.005425 |
|
|||
|
| 3 5 2 5 | 2 5 1 2 | 5 30 | (-) 590 | 0.005425 |
|
|||
|
| 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.004291 |
|
|||
|
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | -0.005025 |
|
|||
|
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | -0.005338 |
|
|||
|
| 3 6 5 1 | 1 2 2 2 | 19 5 | (-) 702 | 0.004765 |
|
|||
|
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | -0.018372 |
|
|||
|
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | 0.009872 |
|
|||
|
| 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | -0.004291 |
|
|||
|
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | -0.005025 |
|
|||
|
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005338 |
|
|||
|
| 7 2 1 5 | 2 1 2 2 | 5 19 | (-) 968 | 0.004765 |
|
|||
|
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.018372 |
|
|||
|
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.009872 |
|
|||
|
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006826 |
|
|||
|
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | -0.006826 |
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.004854 |
|
|||
|
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.006083 |
|
|||
|
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.005542 |
|
|||
|
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.007051 |
|
|||
|
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.007590 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.004854 |
|
|||
|
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | 0.007590 |
|
|||
|
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | -0.006083 |
|
|||
|
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.005542 |
|
|||
|
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | -0.007051 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9994
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198904
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004182
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.7210 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0256 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.3476 % / 97.6268 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0160
|
|||
|
|
|||
|
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 | 6 | | -0.011181 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.011181 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.729482 |
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.573689 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9282
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003201
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199974
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1907
|
|||
|
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 0.8345933388 22.7104400019
|
|||
|
2 0.9291695825 25.2839905046
|
|||
|
3 1.0147409476 27.6125057986
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -105.052549454830128
|
|||
|
@@ 5 2 -104.957973211194371
|
|||
|
@@ 5 3 -104.872401846061877
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7104 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7604 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2396 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7526
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 30 | | -0.427111 |
|
|||
|
| 5 1 | 1 3 | 13 | | 0.873191 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.091667 |
|
|||
|
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.099389 |
|
|||
|
| 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | -0.047042 |
|
|||
|
| 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.043270 |
|
|||
|
| 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | 0.050975 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9848
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195714
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041181
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.2840 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6375 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3625 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6822
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 30 | | 0.883300 |
|
|||
|
| 5 1 | 1 3 | 13 | | 0.413702 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.051687 |
|
|||
|
| 7 3 3 3 | 1 1 1 1 | 22 18 | 600 | -0.043476 |
|
|||
|
| 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.051687 |
|
|||
|
| 5 5 1 5 | 1 2 3 1 | 13 21 | 693 | -0.043476 |
|
|||
|
| 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | 0.090809 |
|
|||
|
| 7 5 3 5 | 2 3 1 2 | 23 28 | 941 | -0.051185 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9856
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195589
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041773
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.6125 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7042 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2958 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7200
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 2 2 | 31 | | 0.899226 |
|
|||
|
| 6 2 | 1 1 | 19 | | 0.265934 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.265934 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 3 5 | 3 3 1 2 | 24 28 | 942 | -0.079437 |
|
|||
|
| 2 6 5 5 | 2 2 2 2 | 20 17 | 1394 | 0.069441 |
|
|||
|
| 3 7 5 5 | 2 2 2 2 | 20 17 | 1754 | 0.069441 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195657
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041453
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3780
|
|||
|
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 0.7547940885 20.5389919427
|
|||
|
2 0.9161100031 24.9286212729
|
|||
|
3 0.9735283594 26.4910542281
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -105.132348705115120
|
|||
|
@@ 5 2 -104.971032790556805
|
|||
|
@@ 5 3 -104.913614434215120
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.5390 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4673 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0994 % / 0.4333 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6645
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 30 | | -0.590827 |
|
|||
|
| 5 1 | 1 3 | 13 | | 0.773487 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.015938 |
|
|||
|
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.016112 |
|
|||
|
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.015805 |
|
|||
|
| 1 1 5 1 | 1 2 1 3 | 25 12 | (-) 399 | -0.014836 |
|
|||
|
| 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.014622 |
|
|||
|
| 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.014622 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9740
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199467
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014597
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.9286 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5584 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3012 % / 1.1403 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2685
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 30 | | 0.793175 |
|
|||
|
| 5 1 | 1 3 | 13 | | 0.594018 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.030879 |
|
|||
|
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.024832 |
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.024631 |
|
|||
|
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.024832 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.024631 |
|
|||
|
| 1 5 5 5 | 2 2 1 2 | 26 27 | (-) 910 | 0.033065 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9932
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198553
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024013
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.4911 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0276 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1664 % / 0.8060 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0913
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 2 2 | 31 | | 0.841792 |
|
|||
|
| 6 2 | 1 1 | 19 | | -0.334148 |
|
|||
|
| 7 3 | 1 1 | 22 | | -0.334148 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.020848 |
|
|||
|
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.020848 |
|
|||
|
| 2 6 5 5 | 2 2 2 2 | 20 17 | (-) 1394 | -0.020794 |
|
|||
|
| 3 7 5 5 | 2 2 2 2 | 20 17 | (-) 1754 | -0.020794 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9663
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199025
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019723
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1630
|
|||
|
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 0.6845103189 18.6264732827
|
|||
|
2 0.8064886766 21.9456732407
|
|||
|
3 1.2463664158 33.9153554060
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -105.202632474777147
|
|||
|
@@ 6 2 -105.080654117028857
|
|||
|
@@ 6 3 -104.640776377884990
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6265 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3705 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6295 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1529
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.963528 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.043193 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.064996 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.044538 |
|
|||
|
| 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.039503 |
|
|||
|
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.056368 |
|
|||
|
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.044605 |
|
|||
|
| 2 1 5 1 | 1 5 1 2 | 17 10 | 809 | -0.055883 |
|
|||
|
| 2 1 5 1 | 2 5 1 2 | 18 10 | 810 | -0.042720 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9737
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196337
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038102
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9457 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7486 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2514 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4549
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 19 | | 0.974183 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.039989 |
|
|||
|
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.045687 |
|
|||
|
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.046138 |
|
|||
|
| 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.040216 |
|
|||
|
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.065832 |
|
|||
|
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | 0.038374 |
|
|||
|
| 6 5 1 5 | 1 5 2 2 | 4 30 | 1196 | 0.039937 |
|
|||
|
| 6 5 1 5 | 2 5 2 2 | 5 30 | 1197 | 0.036902 |
|
|||
|
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.049753 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9837
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196722
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036063
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.9154 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1371 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8629 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4231
|
|||
|
|
|||
|
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 | 10 | | 0.968995 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.055904 |
|
|||
|
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.057405 |
|
|||
|
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | -0.081069 |
|
|||
|
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.049952 |
|
|||
|
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.095524 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9816
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195077
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044104
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3240
|
|||
|
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 0.6284575494 17.1011998369
|
|||
|
2 0.7960085937 21.6604956787
|
|||
|
3 1.2324714242 33.5372534510
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -105.258685244238706
|
|||
|
@@ 6 2 -105.091134199916084
|
|||
|
@@ 6 3 -104.654671369483168
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1012 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1800 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1655 % / 0.6544 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9981
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.969275 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.019182 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.023484 |
|
|||
|
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.020751 |
|
|||
|
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.022994 |
|
|||
|
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | -0.018970 |
|
|||
|
| 2 1 5 1 | 1 5 1 2 | 17 10 | (-) 809 | 0.021353 |
|
|||
|
| 2 1 5 1 | 2 5 1 2 | 18 10 | (-) 810 | 0.018228 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9708
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199178
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018110
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6605 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1510 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1366 % / 0.7124 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8071
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 19 | | 0.981748 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.020151 |
|
|||
|
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.023847 |
|
|||
|
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.023449 |
|
|||
|
| 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.020235 |
|
|||
|
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.020937 |
|
|||
|
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.030057 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9834
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199149
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018428
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.5373 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6414 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2639 % / 1.0947 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5207
|
|||
|
|
|||
|
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 | 10 | | 0.982245 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.033896 |
|
|||
|
| 5 1 2 1 | 1 5 1 3 | 10 15 | (+) 902 | -0.027960 |
|
|||
|
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | 0.042412 |
|
|||
|
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | -0.026361 |
|
|||
|
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.034874 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9851
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198637
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023312
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1630
|
|||
|
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 0.6845103189 18.6264732831
|
|||
|
2 0.8064886766 21.9456732410
|
|||
|
3 1.2463664158 33.9153554056
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -105.202632474764073
|
|||
|
@@ 7 2 -105.080654117016437
|
|||
|
@@ 7 3 -104.640776377898916
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6265 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3705 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6295 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1529
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.963528 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.039503 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.064996 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.044538 |
|
|||
|
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.043193 |
|
|||
|
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.056368 |
|
|||
|
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.044605 |
|
|||
|
| 3 1 5 1 | 1 5 1 2 | 17 10 | 989 | -0.055883 |
|
|||
|
| 3 1 5 1 | 2 5 1 2 | 18 10 | 990 | -0.042720 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9737
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196337
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038102
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9457 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7486 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2514 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4549
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 19 | | 0.974183 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.040216 |
|
|||
|
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.045687 |
|
|||
|
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.046138 |
|
|||
|
| 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.039989 |
|
|||
|
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.065832 |
|
|||
|
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | 0.038374 |
|
|||
|
| 7 5 1 5 | 1 5 2 2 | 4 30 | 1376 | 0.039937 |
|
|||
|
| 7 5 1 5 | 2 5 2 2 | 5 30 | 1377 | 0.036902 |
|
|||
|
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.049753 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9837
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196722
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036063
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.9154 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1371 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8629 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4231
|
|||
|
|
|||
|
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 | 11 | | 0.968995 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.055904 |
|
|||
|
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.057405 |
|
|||
|
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | -0.081069 |
|
|||
|
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.049952 |
|
|||
|
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.095524 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9816
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195077
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044104
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3240
|
|||
|
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 0.6284575494 17.1011998365
|
|||
|
2 0.7960085938 21.6604956791
|
|||
|
3 1.2324714241 33.5372534501
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -105.258685244252902
|
|||
|
@@ 7 2 -105.091134199903109
|
|||
|
@@ 7 3 -104.654671369514148
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1012 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1800 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1655 % / 0.6544 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9981
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.969275 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.020751 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.023484 |
|
|||
|
| 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.019182 |
|
|||
|
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.022994 |
|
|||
|
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | -0.018970 |
|
|||
|
| 3 1 5 1 | 1 5 1 2 | 17 10 | (-) 989 | 0.021353 |
|
|||
|
| 3 1 5 1 | 2 5 1 2 | 18 10 | (-) 990 | 0.018228 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9708
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199178
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018110
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6605 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1510 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1366 % / 0.7124 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8071
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 19 | | 0.981748 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.020235 |
|
|||
|
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.023847 |
|
|||
|
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.023449 |
|
|||
|
| 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.020151 |
|
|||
|
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.020937 |
|
|||
|
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.030057 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9834
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199149
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018428
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.5373 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6414 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2639 % / 1.0947 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5207
|
|||
|
|
|||
|
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 | 11 | | 0.982245 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.033896 |
|
|||
|
| 7 2 1 2 | 1 2 1 1 | 1 17 | (+) 1113 | -0.027960 |
|
|||
|
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | 0.042412 |
|
|||
|
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | -0.026361 |
|
|||
|
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.034874 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9851
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198637
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023312
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1378
|
|||
|
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 1.0468061654 28.4850447604
|
|||
|
2 1.0487679829 28.5384285287
|
|||
|
3 1.4492326324 39.4356259686
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -104.840336628242611
|
|||
|
@@ 8 2 -104.838374810797546
|
|||
|
@@ 8 3 -104.437910161303463
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.4850 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2914 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7086 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0955
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.686199 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.686199 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.064831 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.064831 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9748
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196256
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038516
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.5384 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4741 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5259 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2121
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.688626 |
|
|||
|
| 7 2 | 1 1 | 4 | | -0.688626 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.037618 |
|
|||
|
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.033611 |
|
|||
|
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.032695 |
|
|||
|
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.032695 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.037618 |
|
|||
|
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.033611 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197458
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031786
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.4356 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0084 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9916 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0091
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.006455 |
|
|||
|
| 7 2 | 1 1 | 4 | | -0.006455 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 2 1 | 4 2 1 3 | 13 6 | 419 | 0.393312 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.273007 |
|
|||
|
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.491113 |
|
|||
|
| 5 2 3 1 | 3 2 1 3 | 13 6 | 779 | -0.393312 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.273007 |
|
|||
|
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.491113 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9700
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199992
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2745
|
|||
|
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 1.0190051013 27.7285393223
|
|||
|
2 1.0433266246 28.3903616372
|
|||
|
3 1.3352458944 36.3338890474
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -104.868137692395578
|
|||
|
@@ 8 2 -104.843816169104031
|
|||
|
@@ 8 3 -104.551896899252085
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.7285 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2836 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1589 % / 0.5575 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.7724
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.689720 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.689720 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.018542 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.018542 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199282
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016928
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.3904 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8401 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2026 % / 0.9573 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2311
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | -0.692846 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.692846 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.034692 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.034692 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9811
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198837
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021540
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.3339 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.6512 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5693 % / 96.7795 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1650
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 2 | 11 | | 0.142621 |
|
|||
|
| 8 1 | 1 3 | 3 | | -0.078081 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.655872 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.655872 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9417
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.032565
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197331
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 31
|
|||
|
Number of t2 amplitudes : 1964
|
|||
|
Total number of amplitudes in ccsd : 1995
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -105.8871427936567216
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -105.8906446215917896
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -105.8907925552632605
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -105.8908523889276267
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -105.8908539971749860
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -105.8908534796556467
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -105.8908534931321697
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -105.8908534969221051
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -105.890853496922
|
|||
|
Final 2-norm of the CC vector function: 5.23240154D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -105.6634351912
|
|||
|
|
|||
|
Total RSTAR energy: -105.8871427937
|
|||
|
|
|||
|
Total CC3 energy: -105.8908534969
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 1995
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.063993
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8521371950 23.1878326120
|
|||
|
2 0.9529478610 25.9310303765
|
|||
|
3 1.0641256032 28.9563306374
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -105.038716301947645
|
|||
|
@@ 1 2 -104.937905635967297
|
|||
|
@@ 1 3 -104.826727893682616
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1878 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9822 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0178 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8877
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 26 | | 0.957033 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.072714 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.041739 |
|
|||
|
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.073000 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.047261 |
|
|||
|
| 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.041469 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.047261 |
|
|||
|
| 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.041469 |
|
|||
|
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.046921 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9687
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195941
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040089
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.9310 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1907 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8093 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4490
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 11 | | 0.943059 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.078476 |
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.063104 |
|
|||
|
| 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.063517 |
|
|||
|
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.057334 |
|
|||
|
| 1 6 5 2 | 1 2 2 1 | 30 20 | 1338 | -0.045256 |
|
|||
|
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.057334 |
|
|||
|
| 1 7 5 3 | 1 2 2 1 | 30 23 | 1341 | -0.045256 |
|
|||
|
| 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.057850 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9579
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195131
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043860
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.9563 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3067 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6933 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5063
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 12 | | 0.963045 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | 0.046152 |
|
|||
|
| 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.064187 |
|
|||
|
| 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.064187 |
|
|||
|
| 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.051441 |
|
|||
|
| 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.051441 |
|
|||
|
| 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.054892 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195250
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043328
|
|||
|
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= 1.064126
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.852137 23.187836
|
|||
|
2 0.952948 25.931033
|
|||
|
3 1.064126 28.956333
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -104.826727794353957
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1878 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9822 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0178 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8877
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 26 | | 0.957033 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.072714 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.041739 |
|
|||
|
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.073000 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.047261 |
|
|||
|
| 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.041469 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.047261 |
|
|||
|
| 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.041469 |
|
|||
|
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.046921 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9687
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195941
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040089
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.9310 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1907 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8093 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4490
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 11 | | 0.943059 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.078476 |
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.063104 |
|
|||
|
| 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.063517 |
|
|||
|
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.057334 |
|
|||
|
| 1 6 5 2 | 1 2 2 1 | 30 20 | 1338 | -0.045256 |
|
|||
|
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.057334 |
|
|||
|
| 1 7 5 3 | 1 2 2 1 | 30 23 | 1341 | -0.045256 |
|
|||
|
| 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.057850 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9579
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195131
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043860
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.9563 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3067 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6933 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5063
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 12 | | 0.963045 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | 0.046152 |
|
|||
|
| 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.064187 |
|
|||
|
| 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.064187 |
|
|||
|
| 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.051441 |
|
|||
|
| 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.051441 |
|
|||
|
| 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.054892 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195250
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043328
|
|||
|
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= 0.952948
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.852093 23.186625
|
|||
|
2 0.952944 25.930915
|
|||
|
|
|||
|
Converged root to diff. 0.000004 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -104.937909891562967
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1866 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9977 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0023 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8975
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 26 | | 0.957088 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.072571 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.041654 |
|
|||
|
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.072763 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.047086 |
|
|||
|
| 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.041413 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.047086 |
|
|||
|
| 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.041413 |
|
|||
|
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.046822 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9687
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195957
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040012
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.9309 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2136 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7864 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4601
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 11 | | 0.943167 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.078259 |
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.062885 |
|
|||
|
| 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.063386 |
|
|||
|
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.057163 |
|
|||
|
| 1 6 5 2 | 1 2 2 1 | 30 20 | 1338 | -0.045208 |
|
|||
|
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.057163 |
|
|||
|
| 1 7 5 3 | 1 2 2 1 | 30 23 | 1341 | -0.045208 |
|
|||
|
| 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.057729 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9579
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195155
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043756
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.852093
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.852057 23.185642
|
|||
|
|
|||
|
Converged root to diff. 0.000036 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -105.038796803653710
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1856 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0108 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9892 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9059
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 26 | | 0.957164 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.072440 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.041585 |
|
|||
|
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.072556 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.046940 |
|
|||
|
| 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.041368 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.046940 |
|
|||
|
| 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.041368 |
|
|||
|
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.046741 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9687
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195970
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039946
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3959
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.993955
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7445061694 20.2590434222
|
|||
|
2 0.9263083909 25.2061335210
|
|||
|
3 0.9948987098 27.0725710413
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -105.146347327523287
|
|||
|
@@ 1 2 -104.964545106045776
|
|||
|
@@ 1 3 -104.895954787161259
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.2590 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4309 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1467 % / 0.4224 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.2180
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 11 | | -0.476074 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.855706 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.022362 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.016102 |
|
|||
|
| 5 5 5 5 | 2 1 2 2 | 27 26 | (-) 377 | 0.015585 |
|
|||
|
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.018575 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9799
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199430
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015088
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.2061 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2910 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3786 % / 1.3304 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5839
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 11 | | 0.858403 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.485271 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.053734 |
|
|||
|
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.029368 |
|
|||
|
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.029368 |
|
|||
|
| 1 1 5 5 | 2 1 2 2 | 31 30 | (-) 1378 | -0.028360 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9888
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198284
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026145
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.0726 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5455 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4197 % / 1.0348 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2313
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 12 | | 0.964305 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 12 11 | (-) 77 | 0.031247 |
|
|||
|
| 6 2 5 1 | 1 1 2 3 | 16 5 | (+) 621 | 0.027865 |
|
|||
|
| 6 2 5 1 | 1 1 2 3 | 16 5 | (-) 621 | 0.028007 |
|
|||
|
| 7 3 5 1 | 1 1 2 3 | 16 5 | (+) 792 | 0.027865 |
|
|||
|
| 7 3 5 1 | 1 1 2 3 | 16 5 | (-) 792 | 0.028007 |
|
|||
|
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.026066 |
|
|||
|
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.026066 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9671
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198540
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024120
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.994899
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.744507 20.259064
|
|||
|
2 0.926310 25.206180
|
|||
|
3 0.994900 27.072607
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -104.895953483506972
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.2591 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4309 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1467 % / 0.4224 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.2181
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 11 | | -0.476075 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.855705 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.022362 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.016102 |
|
|||
|
| 5 5 5 5 | 2 1 2 2 | 27 26 | (-) 377 | 0.015585 |
|
|||
|
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.018575 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9799
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199430
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015088
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.2062 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2910 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3786 % / 1.3304 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5839
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 11 | | 0.858402 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.485273 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.053734 |
|
|||
|
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.029368 |
|
|||
|
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.029368 |
|
|||
|
| 1 1 5 5 | 2 1 2 2 | 31 30 | (-) 1378 | -0.028360 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9888
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198284
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026145
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.0726 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5455 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4197 % / 1.0348 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2313
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 12 | | 0.964305 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 12 11 | (-) 77 | 0.031247 |
|
|||
|
| 6 2 5 1 | 1 1 2 3 | 16 5 | (+) 621 | 0.027865 |
|
|||
|
| 6 2 5 1 | 1 1 2 3 | 16 5 | (-) 621 | 0.028007 |
|
|||
|
| 7 3 5 1 | 1 1 2 3 | 16 5 | (+) 792 | 0.027865 |
|
|||
|
| 7 3 5 1 | 1 1 2 3 | 16 5 | (-) 792 | 0.028007 |
|
|||
|
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.026066 |
|
|||
|
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.026066 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9671
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198540
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024120
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.926310
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.744476 20.258224
|
|||
|
2 0.926305 25.206047
|
|||
|
|
|||
|
Converged root to diff. 0.000005 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -104.964548297010552
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.2582 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4319 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1463 % / 0.4218 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.2297
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 11 | | -0.476093 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.855706 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.022331 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.016077 |
|
|||
|
| 5 5 5 5 | 2 1 2 2 | 27 26 | (-) 377 | 0.015581 |
|
|||
|
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.018552 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9799
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199431
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015075
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.2060 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2966 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3774 % / 1.3260 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5966
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 11 | | 0.858443 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.485254 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.053615 |
|
|||
|
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.029311 |
|
|||
|
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.029311 |
|
|||
|
| 1 1 5 5 | 2 1 2 2 | 31 30 | (-) 1378 | -0.028315 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9888
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198289
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026103
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.744476
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.744406 20.256309
|
|||
|
|
|||
|
Converged root to diff. 0.000070 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -105.146447800375540
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.2563 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4347 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1452 % / 0.4201 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.2630
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 11 | | -0.476078 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.855741 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.022211 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.016014 |
|
|||
|
| 5 5 5 5 | 2 1 2 2 | 27 26 | (-) 377 | 0.015572 |
|
|||
|
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.018491 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9799
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199434
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015037
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1638
|
|||
|
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= 1.308688
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7048655455 19.1803671752
|
|||
|
2 0.8357701921 22.7424638086
|
|||
|
3 1.3074265850 35.5768871311
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -105.185987951412173
|
|||
|
@@ 2 2 -105.055083304815980
|
|||
|
@@ 2 3 -104.583426911910834
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.1804 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0563 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9437 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9353
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.973887 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.041235 |
|
|||
|
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.044862 |
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.079429 |
|
|||
|
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.048118 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.054367 |
|
|||
|
| 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.044326 |
|
|||
|
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.059555 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196017
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039717
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7425 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7026 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2974 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7191
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 5 | | 0.973914 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.054306 |
|
|||
|
| 1 1 2 1 | 3 3 1 2 | 9 8 | 135 | -0.051907 |
|
|||
|
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.081844 |
|
|||
|
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | 0.043041 |
|
|||
|
| 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.048605 |
|
|||
|
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.049913 |
|
|||
|
| 5 1 2 5 | 3 3 1 2 | 12 32 | 1352 | -0.042153 |
|
|||
|
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.051952 |
|
|||
|
| 5 1 2 5 | 6 3 1 2 | 15 32 | 1355 | -0.042574 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195655
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041460
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.5769 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.4728 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.5272 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7842
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 7 | | 0.947021 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | 0.054018 |
|
|||
|
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | -0.095492 |
|
|||
|
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.082772 |
|
|||
|
| 2 5 1 5 | 1 3 3 2 | 5 28 | 491 | -0.086706 |
|
|||
|
| 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.070649 |
|
|||
|
| 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.077974 |
|
|||
|
| 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.054455 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9681
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193363
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051097
|
|||
|
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= 1.307427
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.704865 19.180351
|
|||
|
2 0.835769 22.742437
|
|||
|
3 1.307427 35.576894
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -104.583426655728616
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.1804 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0563 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9437 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9353
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.973887 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.041235 |
|
|||
|
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.044862 |
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.079429 |
|
|||
|
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.048118 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.054367 |
|
|||
|
| 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.044326 |
|
|||
|
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.059555 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196017
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039717
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7424 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7026 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2974 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7191
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 5 | | 0.973914 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.054306 |
|
|||
|
| 1 1 2 1 | 3 3 1 2 | 9 8 | 135 | -0.051907 |
|
|||
|
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.081844 |
|
|||
|
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | 0.043041 |
|
|||
|
| 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.048605 |
|
|||
|
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.049913 |
|
|||
|
| 5 1 2 5 | 3 3 1 2 | 12 32 | 1352 | -0.042153 |
|
|||
|
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.051952 |
|
|||
|
| 5 1 2 5 | 6 3 1 2 | 15 32 | 1355 | -0.042574 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195655
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041460
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.5769 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.4728 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.5272 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7842
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 7 | | 0.947021 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | 0.054018 |
|
|||
|
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | -0.095492 |
|
|||
|
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.082772 |
|
|||
|
| 2 5 1 5 | 1 3 3 2 | 5 28 | 491 | -0.086706 |
|
|||
|
| 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.070649 |
|
|||
|
| 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.077974 |
|
|||
|
| 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.054455 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9681
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193363
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051097
|
|||
|
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= 0.835769
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.704752 19.177283
|
|||
|
2 0.835587 22.737483
|
|||
|
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= 0.835587
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.704752 19.177281
|
|||
|
2 0.835587 22.737480
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -105.055266454874030
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.1773 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1147 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8853 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9737
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.974210 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.041133 |
|
|||
|
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.044394 |
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.078471 |
|
|||
|
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.047943 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.053613 |
|
|||
|
| 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.044137 |
|
|||
|
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.058960 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196076
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039422
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7375 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7784 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2216 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7631
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 5 | | 0.974333 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.053502 |
|
|||
|
| 1 1 2 1 | 3 3 1 2 | 9 8 | 135 | -0.051327 |
|
|||
|
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.080882 |
|
|||
|
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | 0.042472 |
|
|||
|
| 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.048180 |
|
|||
|
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.049358 |
|
|||
|
| 5 1 2 5 | 3 3 1 2 | 12 32 | 1352 | -0.042001 |
|
|||
|
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.051318 |
|
|||
|
| 5 1 2 5 | 6 3 1 2 | 15 32 | 1355 | -0.042402 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9870
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195733
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041093
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.704752
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.704728 19.176628
|
|||
|
|
|||
|
Converged root to diff. 0.000024 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -105.186125360984846
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.1766 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1282 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8718 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9828
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.974283 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.041106 |
|
|||
|
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.044283 |
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.078249 |
|
|||
|
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.047899 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.053442 |
|
|||
|
| 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.044091 |
|
|||
|
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.058824 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196090
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039354
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3258
|
|||
|
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= 1.294656
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6055770705 16.4785903343
|
|||
|
2 0.8113142681 22.0769842646
|
|||
|
3 1.2937844063 35.2056645635
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -105.285276426414200
|
|||
|
@@ 2 2 -105.079539228812465
|
|||
|
@@ 2 3 -104.597069090664462
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4786 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2323 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1346 % / 0.6331 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.3691
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.976258 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.017764 |
|
|||
|
| 1 5 2 5 | 3 2 1 2 | 9 27 | (-) 477 | 0.018435 |
|
|||
|
| 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.019767 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.025483 |
|
|||
|
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.021586 |
|
|||
|
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.025627 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199231
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017524
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0770 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8058 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2546 % / 0.9396 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0960
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 5 | | 0.983305 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.027225 |
|
|||
|
| 1 1 2 1 | 3 3 1 2 | 9 8 | (-) 135 | 0.026200 |
|
|||
|
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.028426 |
|
|||
|
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.027021 |
|
|||
|
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.026624 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198802
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021856
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.2057 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3873 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2411 % / 1.3716 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8107
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 7 | | 0.938683 |
|
|||
|
| 6 5 | 2 2 | 17 | | 0.280347 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | -0.026338 |
|
|||
|
| 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | 0.037506 |
|
|||
|
| 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.044750 |
|
|||
|
| 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.050731 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198381
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025399
|
|||
|
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= 1.293784
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.605576 16.478568
|
|||
|
2 0.811313 22.076950
|
|||
|
3 1.293784 35.205641
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -104.597069955490227
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4786 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2323 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1346 % / 0.6331 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.3691
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.976258 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.017764 |
|
|||
|
| 1 5 2 5 | 3 2 1 2 | 9 27 | (-) 477 | 0.018435 |
|
|||
|
| 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.019767 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.025483 |
|
|||
|
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.021586 |
|
|||
|
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.025627 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199231
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017524
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0769 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8058 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2546 % / 0.9396 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0960
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 5 | | 0.983305 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.027225 |
|
|||
|
| 1 1 2 1 | 3 3 1 2 | 9 8 | (-) 135 | 0.026200 |
|
|||
|
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.028426 |
|
|||
|
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.027021 |
|
|||
|
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.026624 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198802
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021856
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.2056 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3873 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2411 % / 1.3716 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8107
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 7 | | 0.938683 |
|
|||
|
| 6 5 | 2 2 | 17 | | 0.280347 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | -0.026338 |
|
|||
|
| 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | 0.037506 |
|
|||
|
| 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.044750 |
|
|||
|
| 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.050731 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198381
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025399
|
|||
|
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= 0.811313
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.605425 16.474464
|
|||
|
2 0.811161 22.072812
|
|||
|
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= 0.811161
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.605425 16.474461
|
|||
|
2 0.811161 22.072808
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -105.079692710836227
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4745 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2426 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1327 % / 0.6247 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4466
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.976339 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.017521 |
|
|||
|
| 1 5 2 5 | 3 2 1 2 | 9 27 | (-) 477 | 0.018215 |
|
|||
|
| 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.019697 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.025173 |
|
|||
|
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.021503 |
|
|||
|
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.025383 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199241
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017406
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0728 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8279 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2494 % / 0.9227 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1823
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 5 | | 0.983374 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.026792 |
|
|||
|
| 1 1 2 1 | 3 3 1 2 | 9 8 | (-) 135 | 0.025856 |
|
|||
|
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.028200 |
|
|||
|
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.026727 |
|
|||
|
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.026305 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198824
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021653
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.605425
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.605380 16.473224
|
|||
|
|
|||
|
Converged root to diff. 0.000045 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -105.285473627727086
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4732 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2463 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1321 % / 0.6216 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4748
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.976375 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.017433 |
|
|||
|
| 1 5 2 5 | 3 2 1 2 | 9 27 | (-) 477 | 0.018147 |
|
|||
|
| 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.019673 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.025058 |
|
|||
|
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.021470 |
|
|||
|
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.025288 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199245
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017364
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1638
|
|||
|
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= 1.308688
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7048655455 19.1803671751
|
|||
|
2 0.8357701921 22.7424638085
|
|||
|
3 1.3074265850 35.5768871307
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -105.185987951416649
|
|||
|
@@ 3 2 -105.055083304820499
|
|||
|
@@ 3 3 -104.583426911923240
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.1804 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0563 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9437 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9353
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.973887 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.041235 |
|
|||
|
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.044862 |
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.054367 |
|
|||
|
| 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.044326 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.079429 |
|
|||
|
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.048118 |
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.059555 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196017
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039717
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7425 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7026 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2974 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7191
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 5 | | 0.973914 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.054306 |
|
|||
|
| 1 1 3 1 | 2 3 1 2 | 9 8 | 135 | -0.051907 |
|
|||
|
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.081844 |
|
|||
|
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | 0.043041 |
|
|||
|
| 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.048605 |
|
|||
|
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.051952 |
|
|||
|
| 5 1 3 5 | 2 3 1 2 | 12 32 | 1352 | -0.042574 |
|
|||
|
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.049913 |
|
|||
|
| 5 1 3 5 | 5 3 1 2 | 15 32 | 1355 | -0.042153 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195655
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041460
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.5769 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.4728 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.5272 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7842
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 8 | | 0.947021 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | 0.054018 |
|
|||
|
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | -0.095492 |
|
|||
|
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.082772 |
|
|||
|
| 3 5 1 5 | 1 3 3 2 | 5 28 | 491 | -0.086706 |
|
|||
|
| 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.070649 |
|
|||
|
| 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.077974 |
|
|||
|
| 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.054455 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9681
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193363
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051097
|
|||
|
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= 1.307427
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.704865 19.180351
|
|||
|
2 0.835769 22.742437
|
|||
|
3 1.307427 35.576894
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -104.583426655741007
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.1804 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0563 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9437 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9353
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.973887 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.041235 |
|
|||
|
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.044862 |
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.054367 |
|
|||
|
| 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.044326 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.079429 |
|
|||
|
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.048118 |
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.059555 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196017
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039717
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7424 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7026 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2974 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7191
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 5 | | 0.973914 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.054306 |
|
|||
|
| 1 1 3 1 | 2 3 1 2 | 9 8 | 135 | -0.051907 |
|
|||
|
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.081844 |
|
|||
|
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | 0.043041 |
|
|||
|
| 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.048605 |
|
|||
|
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.051952 |
|
|||
|
| 5 1 3 5 | 2 3 1 2 | 12 32 | 1352 | -0.042574 |
|
|||
|
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.049913 |
|
|||
|
| 5 1 3 5 | 5 3 1 2 | 15 32 | 1355 | -0.042153 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195655
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041460
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.5769 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.4728 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.5272 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7842
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 8 | | 0.947021 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | 0.054018 |
|
|||
|
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | -0.095492 |
|
|||
|
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.082772 |
|
|||
|
| 3 5 1 5 | 1 3 3 2 | 5 28 | 491 | -0.086706 |
|
|||
|
| 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.070649 |
|
|||
|
| 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.077974 |
|
|||
|
| 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.054455 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9681
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193363
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051097
|
|||
|
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= 0.835769
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.704752 19.177283
|
|||
|
2 0.835587 22.737483
|
|||
|
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= 0.835587
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.704752 19.177281
|
|||
|
2 0.835587 22.737480
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -105.055266454874825
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.1773 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1147 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8853 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9737
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.974210 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.041133 |
|
|||
|
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.044394 |
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.053613 |
|
|||
|
| 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.044137 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.078471 |
|
|||
|
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.047943 |
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.058960 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196076
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039422
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7375 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7784 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2216 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7631
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 5 | | 0.974333 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.053502 |
|
|||
|
| 1 1 3 1 | 2 3 1 2 | 9 8 | 135 | -0.051327 |
|
|||
|
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.080882 |
|
|||
|
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | 0.042472 |
|
|||
|
| 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.048180 |
|
|||
|
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.051318 |
|
|||
|
| 5 1 3 5 | 2 3 1 2 | 12 32 | 1352 | -0.042402 |
|
|||
|
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.049358 |
|
|||
|
| 5 1 3 5 | 5 3 1 2 | 15 32 | 1355 | -0.042001 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9870
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195733
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041093
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.704752
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.704728 19.176628
|
|||
|
|
|||
|
Converged root to diff. 0.000024 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -105.186125360987205
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.1766 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1282 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8718 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9828
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.974283 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.041106 |
|
|||
|
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.044283 |
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.053442 |
|
|||
|
| 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.044091 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.078249 |
|
|||
|
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.047899 |
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.058824 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196090
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039354
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3258
|
|||
|
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= 1.294656
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6055770705 16.4785903343
|
|||
|
2 0.8113142681 22.0769842645
|
|||
|
3 1.2937844063 35.2056645634
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -105.285276426414839
|
|||
|
@@ 3 2 -105.079539228815349
|
|||
|
@@ 3 3 -104.597069090670800
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4786 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2323 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1346 % / 0.6331 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.3691
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.976258 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.017764 |
|
|||
|
| 1 5 3 5 | 2 2 1 2 | 9 27 | (-) 477 | 0.018435 |
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.025483 |
|
|||
|
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.021586 |
|
|||
|
| 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.019767 |
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.025627 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199231
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017524
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0770 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8058 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2546 % / 0.9396 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0960
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 5 | | 0.983305 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.027225 |
|
|||
|
| 1 1 3 1 | 2 3 1 2 | 9 8 | (-) 135 | 0.026200 |
|
|||
|
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.028426 |
|
|||
|
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.026624 |
|
|||
|
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.027021 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198802
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021856
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.2057 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3873 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2411 % / 1.3716 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8107
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 8 | | 0.938683 |
|
|||
|
| 7 5 | 2 2 | 17 | | 0.280347 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | -0.026338 |
|
|||
|
| 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | 0.037506 |
|
|||
|
| 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.044750 |
|
|||
|
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.050731 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198381
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025399
|
|||
|
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= 1.293784
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.605576 16.478568
|
|||
|
2 0.811313 22.076950
|
|||
|
3 1.293784 35.205641
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -104.597069955496522
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4786 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2323 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1346 % / 0.6331 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.3691
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.976258 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.017764 |
|
|||
|
| 1 5 3 5 | 2 2 1 2 | 9 27 | (-) 477 | 0.018435 |
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.025483 |
|
|||
|
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.021586 |
|
|||
|
| 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.019767 |
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.025627 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199231
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017524
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0769 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8058 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2546 % / 0.9396 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0960
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 5 | | 0.983305 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.027225 |
|
|||
|
| 1 1 3 1 | 2 3 1 2 | 9 8 | (-) 135 | 0.026200 |
|
|||
|
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.028426 |
|
|||
|
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.026624 |
|
|||
|
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.027021 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198802
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021856
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.2056 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3873 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2411 % / 1.3716 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8107
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 8 | | 0.938683 |
|
|||
|
| 7 5 | 2 2 | 17 | | 0.280347 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | -0.026338 |
|
|||
|
| 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | 0.037506 |
|
|||
|
| 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.044750 |
|
|||
|
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.050731 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198381
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025399
|
|||
|
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= 0.811313
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.605425 16.474464
|
|||
|
2 0.811161 22.072812
|
|||
|
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= 0.811161
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.605425 16.474461
|
|||
|
2 0.811161 22.072808
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -105.079692710836625
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4745 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2426 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1327 % / 0.6247 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4466
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.976339 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.017521 |
|
|||
|
| 1 5 3 5 | 2 2 1 2 | 9 27 | (-) 477 | 0.018215 |
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.025173 |
|
|||
|
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.021503 |
|
|||
|
| 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.019697 |
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.025383 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199241
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017406
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0728 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8279 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2494 % / 0.9227 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1823
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 5 | | 0.983374 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.026792 |
|
|||
|
| 1 1 3 1 | 2 3 1 2 | 9 8 | (-) 135 | 0.025856 |
|
|||
|
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.028200 |
|
|||
|
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.026305 |
|
|||
|
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.026727 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198824
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021653
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.605425
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.605380 16.473224
|
|||
|
|
|||
|
Converged root to diff. 0.000045 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -105.285473627729047
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4732 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2463 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1321 % / 0.6216 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4748
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.976375 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.017433 |
|
|||
|
| 1 5 3 5 | 2 2 1 2 | 9 27 | (-) 477 | 0.018147 |
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.025058 |
|
|||
|
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.021470 |
|
|||
|
| 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.019673 |
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.025288 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199245
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017364
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1386
|
|||
|
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= 1.340673
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.1982852878 32.6070013586
|
|||
|
2 1.2038648995 32.7588303170
|
|||
|
3 1.2670881825 34.4792233625
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -104.692568209152469
|
|||
|
@@ 4 2 -104.686988597427884
|
|||
|
@@ 4 3 -104.623765314400345
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.6070 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9826 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0174 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8879
|
|||
|
|
|||
|
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 | 6 | | 0.692737 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.692737 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.042084 |
|
|||
|
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.040874 |
|
|||
|
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.043716 |
|
|||
|
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.041991 |
|
|||
|
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | -0.041991 |
|
|||
|
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.040874 |
|
|||
|
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.042084 |
|
|||
|
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | 0.043716 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9869
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195941
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040087
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.7588 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7709 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2291 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7588
|
|||
|
|
|||
|
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 | 6 | | -0.691991 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.691991 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.044011 |
|
|||
|
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.042228 |
|
|||
|
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | 0.042228 |
|
|||
|
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | -0.044011 |
|
|||
|
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | -0.045385 |
|
|||
|
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.045385 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195725
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041130
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.4792 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4485 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5515 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0671
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 3 | 3 | | -0.052637 |
|
|||
|
| 8 5 | 1 2 | 9 | | 0.039366 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.739999 |
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.599222 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9545
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013394
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199551
|
|||
|
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= 1.267088
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.198286 32.607013
|
|||
|
2 1.203866 32.758874
|
|||
|
3 1.268581 34.519851
|
|||
|
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= 1.268581
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.198286 32.607025
|
|||
|
2 1.203867 32.758886
|
|||
|
3 1.268551 34.519041
|
|||
|
|
|||
|
Converged root to diff. 0.000030 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -104.622302055429955
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.6070 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9970 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0030 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8971
|
|||
|
|
|||
|
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 | 6 | | 0.692789 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.692789 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.042016 |
|
|||
|
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.040801 |
|
|||
|
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.043604 |
|
|||
|
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.041877 |
|
|||
|
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | -0.041877 |
|
|||
|
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.040801 |
|
|||
|
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.042016 |
|
|||
|
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | 0.043604 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9870
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195956
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040015
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.7589 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7877 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2123 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7687
|
|||
|
|
|||
|
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 | 6 | | -0.692051 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.692051 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.043898 |
|
|||
|
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.042118 |
|
|||
|
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | 0.042118 |
|
|||
|
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | -0.043898 |
|
|||
|
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | -0.045154 |
|
|||
|
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.045154 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195742
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041048
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.5190 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4508 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5492 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0673
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 3 | 3 | | -0.052827 |
|
|||
|
| 8 5 | 1 2 | 9 | | 0.039450 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.740153 |
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.598704 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9543
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013429
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199549
|
|||
|
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= 1.203867
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.198287 32.607053
|
|||
|
2 1.203868 32.758902
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -104.686985963961732
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.6071 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0091 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9909 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9048
|
|||
|
|
|||
|
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 | 6 | | 0.692832 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.692832 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.041967 |
|
|||
|
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.040753 |
|
|||
|
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.043511 |
|
|||
|
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.041790 |
|
|||
|
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | -0.041790 |
|
|||
|
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.040753 |
|
|||
|
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.041967 |
|
|||
|
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | 0.043511 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9870
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195969
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039954
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.7589 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8016 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1984 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7769
|
|||
|
|
|||
|
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 | 6 | | -0.692101 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.692101 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.043810 |
|
|||
|
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.042031 |
|
|||
|
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | 0.042031 |
|
|||
|
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | -0.043810 |
|
|||
|
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | -0.044953 |
|
|||
|
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.044953 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195757
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040980
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.198287
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.198286 32.607010
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -104.692567873644748
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.6070 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0091 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9909 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9048
|
|||
|
|
|||
|
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 | 6 | | 0.692832 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.692832 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.041967 |
|
|||
|
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.040753 |
|
|||
|
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.043511 |
|
|||
|
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.041790 |
|
|||
|
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | -0.041790 |
|
|||
|
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.040753 |
|
|||
|
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.041967 |
|
|||
|
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | 0.043511 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9870
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195969
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039954
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2763
|
|||
|
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= 1.312721
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.1803697500 32.1194947770
|
|||
|
2 1.2055978054 32.8059850857
|
|||
|
3 1.2391500866 33.7189890998
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -104.710483746922975
|
|||
|
@@ 4 2 -104.685255691510420
|
|||
|
@@ 4 3 -104.651703410339465
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.1195 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8280 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2318 % / 0.9402 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1826
|
|||
|
|
|||
|
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 | 6 | | 0.702842 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.702842 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.022472 |
|
|||
|
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.022472 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9945
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198825
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021652
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.8060 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6753 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2426 % / 1.0821 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6307
|
|||
|
|
|||
|
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 | 6 | | -0.702404 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.702404 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | -0.023501 |
|
|||
|
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.023501 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198671
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023019
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.7190 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0823 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.0035 % / 97.9142 %
|
|||
|
|
|||
|
||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 3 | 1 1 | 6 | | -0.020251 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.020251 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.727365 |
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.592448 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9385
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005737
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199918
|
|||
|
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= 1.239150
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.180363 32.119299
|
|||
|
2 1.205601 32.806076
|
|||
|
3 1.240625 33.759116
|
|||
|
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= 1.240625
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.180364 32.119340
|
|||
|
2 1.205603 32.806117
|
|||
|
3 1.240596 33.758331
|
|||
|
|
|||
|
Converged root to diff. 0.000029 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -104.650257622651196
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.1193 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8324 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2309 % / 0.9367 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2005
|
|||
|
|
|||
|
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 | 6 | | 0.702858 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.702858 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.022422 |
|
|||
|
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.022422 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9945
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198829
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021611
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.8061 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6811 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2415 % / 1.0773 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6500
|
|||
|
|
|||
|
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 | 6 | | -0.702425 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.702425 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | -0.023368 |
|
|||
|
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.023368 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198677
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022968
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.7583 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0790 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.0124 % / 97.9086 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0281
|
|||
|
|
|||
|
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 | 6 | | -0.019846 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.019846 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.727506 |
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.591812 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9382
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005623
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199921
|
|||
|
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= 1.205603
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.180360 32.119243
|
|||
|
2 1.205604 32.806164
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -104.685249131319779
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.1192 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8341 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2305 % / 0.9354 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2072
|
|||
|
|
|||
|
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 | 6 | | 0.702864 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.702864 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.022404 |
|
|||
|
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.022404 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9945
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198831
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021595
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.8062 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6832 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2411 % / 1.0757 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6568
|
|||
|
|
|||
|
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 | 6 | | -0.702432 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.702432 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | -0.023336 |
|
|||
|
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.023336 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198679
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022950
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.180360
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.180360 32.119242
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -104.710493033118368
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.1192 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8359 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2301 % / 0.9339 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2144
|
|||
|
|
|||
|
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 | 6 | | 0.702870 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.702870 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.022382 |
|
|||
|
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.022382 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9945
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198833
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021578
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1907
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.014741
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8348274811 22.7168113374
|
|||
|
2 0.9296949104 25.2982854050
|
|||
|
3 1.0149907679 27.6193037542
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -105.056026015815632
|
|||
|
@@ 5 2 -104.961158586518550
|
|||
|
@@ 5 3 -104.875862729046275
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7168 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2201 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7799 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4633
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 30 | | -0.427026 |
|
|||
|
| 5 1 | 1 3 | 13 | | 0.870294 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.098302 |
|
|||
|
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.107803 |
|
|||
|
| 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | -0.046628 |
|
|||
|
| 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.044874 |
|
|||
|
| 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | 0.052338 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195162
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043726
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.2983 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8153 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1847 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2764
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 30 | | 0.880233 |
|
|||
|
| 5 1 | 1 3 | 13 | | 0.409858 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.058044 |
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.047149 |
|
|||
|
| 7 3 3 3 | 1 1 1 1 | 22 18 | 600 | -0.045879 |
|
|||
|
| 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.058044 |
|
|||
|
| 5 5 1 5 | 1 2 3 1 | 13 21 | 693 | -0.045879 |
|
|||
|
| 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | 0.099648 |
|
|||
|
| 7 5 3 5 | 2 3 1 2 | 23 28 | 941 | -0.055877 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.047149 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194746
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045540
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.6193 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9736 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0264 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3469
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 2 2 | 31 | | 0.895474 |
|
|||
|
| 6 2 | 1 1 | 19 | | 0.264960 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.264960 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 3 5 | 3 3 1 2 | 24 28 | 942 | -0.086266 |
|
|||
|
| 2 6 5 5 | 2 2 2 2 | 20 17 | 1394 | 0.077920 |
|
|||
|
| 3 7 5 5 | 2 2 2 2 | 20 17 | 1754 | 0.077920 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9807
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194909
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044839
|
|||
|
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= 1.014991
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.834828 22.716814
|
|||
|
2 0.929695 25.298288
|
|||
|
3 1.014991 27.619305
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -104.875862700422829
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7168 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2201 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7799 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4633
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 30 | | -0.427027 |
|
|||
|
| 5 1 | 1 3 | 13 | | 0.870294 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.098302 |
|
|||
|
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.107803 |
|
|||
|
| 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | -0.046628 |
|
|||
|
| 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.044874 |
|
|||
|
| 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | 0.052338 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195162
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043726
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.2983 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8153 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1847 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2764
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 30 | | 0.880233 |
|
|||
|
| 5 1 | 1 3 | 13 | | 0.409859 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.058044 |
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.047149 |
|
|||
|
| 7 3 3 3 | 1 1 1 1 | 22 18 | 600 | -0.045879 |
|
|||
|
| 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.058044 |
|
|||
|
| 5 5 1 5 | 1 2 3 1 | 13 21 | 693 | -0.045879 |
|
|||
|
| 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | 0.099648 |
|
|||
|
| 7 5 3 5 | 2 3 1 2 | 23 28 | 941 | -0.055877 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.047149 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194746
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045540
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.6193 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9736 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0264 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3469
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 2 2 | 31 | | 0.895474 |
|
|||
|
| 6 2 | 1 1 | 19 | | 0.264960 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.264960 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 3 5 | 3 3 1 2 | 24 28 | 942 | -0.086266 |
|
|||
|
| 2 6 5 5 | 2 2 2 2 | 20 17 | 1394 | 0.077920 |
|
|||
|
| 3 7 5 5 | 2 2 2 2 | 20 17 | 1754 | 0.077920 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9807
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194909
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044839
|
|||
|
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= 0.929695
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.834823 22.716699
|
|||
|
2 0.929703 25.298510
|
|||
|
|
|||
|
Converged root to diff. -0.000008 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -104.961150340171841
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7167 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2340 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7660 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4701
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 30 | | -0.427056 |
|
|||
|
| 5 1 | 1 3 | 13 | | 0.870359 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.098125 |
|
|||
|
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.107573 |
|
|||
|
| 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | -0.046648 |
|
|||
|
| 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.044838 |
|
|||
|
| 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | 0.052311 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195176
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043662
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.2985 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8352 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1648 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2851
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 30 | | 0.880302 |
|
|||
|
| 5 1 | 1 3 | 13 | | 0.409952 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.057892 |
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.047006 |
|
|||
|
| 7 3 3 3 | 1 1 1 1 | 22 18 | 600 | -0.045839 |
|
|||
|
| 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.057892 |
|
|||
|
| 5 5 1 5 | 1 2 3 1 | 13 21 | 693 | -0.045839 |
|
|||
|
| 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | 0.099425 |
|
|||
|
| 7 5 3 5 | 2 3 1 2 | 23 28 | 941 | -0.055763 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.047006 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9856
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194767
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045452
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.834823
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.834819 22.716579
|
|||
|
|
|||
|
Converged root to diff. 0.000004 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -105.056034549468194
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7166 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2487 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7513 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4774
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 30 | | -0.427010 |
|
|||
|
| 5 1 | 1 3 | 13 | | 0.870465 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.097939 |
|
|||
|
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.107331 |
|
|||
|
| 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | -0.046660 |
|
|||
|
| 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.044804 |
|
|||
|
| 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | 0.052281 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195191
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043595
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3780
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.973528
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7562480880 20.5785572796
|
|||
|
2 0.9171640407 24.9573030953
|
|||
|
3 0.9746819824 26.5224459050
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -105.134605408957952
|
|||
|
@@ 5 2 -104.973689456213066
|
|||
|
@@ 5 3 -104.916171514546249
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.5786 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3952 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1142 % / 0.4906 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.8198
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 30 | | -0.591583 |
|
|||
|
| 5 1 | 1 3 | 13 | | 0.772047 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.017985 |
|
|||
|
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.017442 |
|
|||
|
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.015744 |
|
|||
|
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.015744 |
|
|||
|
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.017846 |
|
|||
|
| 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.016144 |
|
|||
|
| 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.016144 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9736
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199394
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015554
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.9573 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2713 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3631 % / 1.3656 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5397
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 30 | | 0.793472 |
|
|||
|
| 5 1 | 1 3 | 13 | | 0.591118 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.034094 |
|
|||
|
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.028033 |
|
|||
|
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.027911 |
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.028230 |
|
|||
|
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.027911 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.028230 |
|
|||
|
| 1 5 5 5 | 2 2 1 2 | 26 27 | (-) 910 | 0.035686 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9927
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198264
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026296
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.5224 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8811 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1896 % / 0.9293 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4005
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 2 2 | 31 | | 0.841703 |
|
|||
|
| 6 2 | 1 1 | 19 | | -0.333148 |
|
|||
|
| 7 3 | 1 1 | 22 | | -0.333148 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.021793 |
|
|||
|
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.021793 |
|
|||
|
| 2 6 5 5 | 2 2 2 2 | 20 17 | (-) 1394 | -0.023644 |
|
|||
|
| 3 7 5 5 | 2 2 2 2 | 20 17 | (-) 1754 | -0.023644 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9657
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198878
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021156
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.974682
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.756249 20.578586
|
|||
|
2 0.917166 24.957361
|
|||
|
3 0.974683 26.522476
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -104.916170420754526
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.5786 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3952 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1142 % / 0.4906 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.8198
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 30 | | -0.591586 |
|
|||
|
| 5 1 | 1 3 | 13 | | 0.772044 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.017985 |
|
|||
|
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.017442 |
|
|||
|
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.015744 |
|
|||
|
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.015744 |
|
|||
|
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.017846 |
|
|||
|
| 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.016144 |
|
|||
|
| 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.016144 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9736
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199394
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015554
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.9574 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2713 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3631 % / 1.3656 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5397
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 30 | | 0.793470 |
|
|||
|
| 5 1 | 1 3 | 13 | | 0.591121 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.034094 |
|
|||
|
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.028033 |
|
|||
|
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.027911 |
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.028230 |
|
|||
|
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.027911 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.028230 |
|
|||
|
| 1 5 5 5 | 2 2 1 2 | 26 27 | (-) 910 | 0.035686 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9927
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198264
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026296
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.5225 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8811 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1896 % / 0.9293 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4005
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 2 2 | 31 | | 0.841703 |
|
|||
|
| 6 2 | 1 1 | 19 | | -0.333148 |
|
|||
|
| 7 3 | 1 1 | 22 | | -0.333148 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.021793 |
|
|||
|
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.021793 |
|
|||
|
| 2 6 5 5 | 2 2 2 2 | 20 17 | (-) 1394 | -0.023644 |
|
|||
|
| 3 7 5 5 | 2 2 2 2 | 20 17 | (-) 1754 | -0.023644 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9657
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198878
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021156
|
|||
|
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= 0.917166
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.756223 20.577881
|
|||
|
2 0.917160 24.957185
|
|||
|
|
|||
|
Converged root to diff. 0.000006 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -104.973693806513168
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.5779 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3962 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1139 % / 0.4898 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.8307
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 30 | | -0.591557 |
|
|||
|
| 5 1 | 1 3 | 13 | | 0.772080 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.017952 |
|
|||
|
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.017423 |
|
|||
|
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.015721 |
|
|||
|
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.015721 |
|
|||
|
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.017817 |
|
|||
|
| 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.016119 |
|
|||
|
| 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.016119 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9737
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199395
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015540
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.9572 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2756 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3621 % / 1.3623 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5492
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 30 | | 0.793481 |
|
|||
|
| 5 1 | 1 3 | 13 | | 0.591141 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.034045 |
|
|||
|
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.027978 |
|
|||
|
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.027865 |
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.028182 |
|
|||
|
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.027865 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.028182 |
|
|||
|
| 1 5 5 5 | 2 2 1 2 | 26 27 | (-) 910 | 0.035652 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9927
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198268
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026263
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.756223
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.756162 20.576224
|
|||
|
|
|||
|
Converged root to diff. 0.000061 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -105.134691166031089
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.5762 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3995 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1132 % / 0.4873 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.8658
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 30 | | -0.591480 |
|
|||
|
| 5 1 | 1 3 | 13 | | 0.772180 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.017843 |
|
|||
|
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.017359 |
|
|||
|
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.015650 |
|
|||
|
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.015650 |
|
|||
|
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.017708 |
|
|||
|
| 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.016044 |
|
|||
|
| 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.016044 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9737
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199399
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015498
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1630
|
|||
|
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= 1.246366
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6861773957 18.6718367516
|
|||
|
2 0.8074510137 21.9718597645
|
|||
|
3 1.2456078865 33.8947147739
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -105.204676101186152
|
|||
|
@@ 6 2 -105.083402483224162
|
|||
|
@@ 6 3 -104.645245610445613
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6718 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8067 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1933 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7799
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.960775 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.045162 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.071682 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.049816 |
|
|||
|
| 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.041461 |
|
|||
|
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.060450 |
|
|||
|
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.050453 |
|
|||
|
| 2 1 5 1 | 1 5 1 2 | 17 10 | 809 | -0.062401 |
|
|||
|
| 2 1 5 1 | 2 5 1 2 | 18 10 | 810 | -0.046835 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9730
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195762
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040955
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9719 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3177 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6823 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1144
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 19 | | 0.971865 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.041724 |
|
|||
|
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.050259 |
|
|||
|
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.051143 |
|
|||
|
| 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.042129 |
|
|||
|
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.071519 |
|
|||
|
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | 0.041932 |
|
|||
|
| 6 5 1 5 | 1 5 2 2 | 4 30 | 1196 | 0.042973 |
|
|||
|
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.054155 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196283
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038379
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.8947 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9886 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0114 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9541
|
|||
|
|
|||
|
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 | 10 | | 0.962723 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.067903 |
|
|||
|
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.072264 |
|
|||
|
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | -0.091283 |
|
|||
|
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.055867 |
|
|||
|
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.106831 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9796
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193895
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049036
|
|||
|
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= 1.245608
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.686177 18.671818
|
|||
|
2 0.807451 21.971854
|
|||
|
3 1.245608 33.894707
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -104.645245879235034
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6718 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8067 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1933 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7799
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.960775 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.045162 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.071682 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.049816 |
|
|||
|
| 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.041461 |
|
|||
|
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.060450 |
|
|||
|
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.050453 |
|
|||
|
| 2 1 5 1 | 1 5 1 2 | 17 10 | 809 | -0.062401 |
|
|||
|
| 2 1 5 1 | 2 5 1 2 | 18 10 | 810 | -0.046835 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9730
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195762
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040955
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9719 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3177 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6823 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1144
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 19 | | 0.971865 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.041724 |
|
|||
|
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.050259 |
|
|||
|
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.051143 |
|
|||
|
| 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.042129 |
|
|||
|
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.071519 |
|
|||
|
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | 0.041932 |
|
|||
|
| 6 5 1 5 | 1 5 2 2 | 4 30 | 1196 | 0.042973 |
|
|||
|
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.054155 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196283
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038379
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.8947 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9886 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0114 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9541
|
|||
|
|
|||
|
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 | 10 | | 0.962723 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.067903 |
|
|||
|
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.072264 |
|
|||
|
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | -0.091283 |
|
|||
|
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.055867 |
|
|||
|
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.106831 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9796
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193895
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049036
|
|||
|
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= 0.807451
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.685967 18.666125
|
|||
|
2 0.807417 21.970942
|
|||
|
|
|||
|
Converged root to diff. 0.000034 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -105.083436196402545
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6661 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8761 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1239 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8217
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.961122 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.045012 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.070942 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.049221 |
|
|||
|
| 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.041309 |
|
|||
|
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.059985 |
|
|||
|
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.049587 |
|
|||
|
| 2 1 5 1 | 1 5 1 2 | 17 10 | 809 | -0.061471 |
|
|||
|
| 2 1 5 1 | 2 5 1 2 | 18 10 | 810 | -0.046314 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9731
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195833
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040615
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9709 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3673 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6327 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1505
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 19 | | 0.972140 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.041587 |
|
|||
|
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.049748 |
|
|||
|
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.050577 |
|
|||
|
| 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.041976 |
|
|||
|
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.070860 |
|
|||
|
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | 0.041571 |
|
|||
|
| 6 5 1 5 | 1 5 2 2 | 4 30 | 1196 | 0.042549 |
|
|||
|
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.053645 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9824
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196334
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038119
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.685967
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.685922 18.664892
|
|||
|
|
|||
|
Converged root to diff. 0.000045 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -105.204931302951223
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6649 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8921 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1079 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8315
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.961208 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.044978 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.070773 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.049084 |
|
|||
|
| 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.041272 |
|
|||
|
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.059875 |
|
|||
|
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.049399 |
|
|||
|
| 2 1 5 1 | 1 5 1 2 | 17 10 | 809 | -0.061267 |
|
|||
|
| 2 1 5 1 | 2 5 1 2 | 18 10 | 810 | -0.046191 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9731
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195849
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040536
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3240
|
|||
|
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= 1.232471
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6300787436 17.1453147737
|
|||
|
2 0.7970216825 21.6880632270
|
|||
|
3 1.2323304018 33.5334160379
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -105.260774753356259
|
|||
|
@@ 6 2 -105.093831814390313
|
|||
|
@@ 6 3 -104.658523095088313
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1453 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0555 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1923 % / 0.7522 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2409
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.968327 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.019955 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.026113 |
|
|||
|
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.021739 |
|
|||
|
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.024735 |
|
|||
|
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | -0.021540 |
|
|||
|
| 2 1 5 1 | 1 5 1 2 | 17 10 | (-) 809 | 0.023736 |
|
|||
|
| 2 1 5 1 | 2 5 1 2 | 18 10 | (-) 810 | 0.020019 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9702
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199053
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019437
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6881 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0410 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1551 % / 0.8039 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1624
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 19 | | 0.981532 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.020983 |
|
|||
|
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.026153 |
|
|||
|
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.025909 |
|
|||
|
| 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.021161 |
|
|||
|
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023136 |
|
|||
|
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.032350 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199039
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019586
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.5334 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3025 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3253 % / 1.3722 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6098
|
|||
|
|
|||
|
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 | 10 | | 0.979955 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.044159 |
|
|||
|
| 5 1 2 1 | 1 5 1 3 | 10 15 | (+) 902 | -0.032679 |
|
|||
|
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | 0.047724 |
|
|||
|
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | -0.029574 |
|
|||
|
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.039565 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198295
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026058
|
|||
|
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= 1.232330
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.630079 17.145309
|
|||
|
2 0.797022 21.688060
|
|||
|
3 1.232330 33.533410
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -104.658523334459090
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1453 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0555 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1923 % / 0.7522 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2409
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.968327 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.019955 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.026113 |
|
|||
|
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.021739 |
|
|||
|
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.024735 |
|
|||
|
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | -0.021540 |
|
|||
|
| 2 1 5 1 | 1 5 1 2 | 17 10 | (-) 809 | 0.023736 |
|
|||
|
| 2 1 5 1 | 2 5 1 2 | 18 10 | (-) 810 | 0.020019 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9702
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199053
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019437
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6881 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0410 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1551 % / 0.8039 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1624
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 19 | | 0.981532 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.020983 |
|
|||
|
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.026153 |
|
|||
|
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.025909 |
|
|||
|
| 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.021161 |
|
|||
|
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023136 |
|
|||
|
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.032350 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199039
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019586
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.5334 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3025 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3253 % / 1.3722 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6098
|
|||
|
|
|||
|
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 | 10 | | 0.979955 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.044159 |
|
|||
|
| 5 1 2 1 | 1 5 1 3 | 10 15 | (+) 902 | -0.032679 |
|
|||
|
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | 0.047724 |
|
|||
|
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | -0.029574 |
|
|||
|
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.039565 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198295
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026058
|
|||
|
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= 0.797022
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.629889 17.140144
|
|||
|
2 0.796977 21.686857
|
|||
|
|
|||
|
Converged root to diff. 0.000044 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -105.093876145627277
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1401 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0707 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1890 % / 0.7404 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3249
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.968459 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.019895 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.025829 |
|
|||
|
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.021666 |
|
|||
|
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.024542 |
|
|||
|
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | -0.021167 |
|
|||
|
| 2 1 5 1 | 1 5 1 2 | 17 10 | (-) 809 | 0.023401 |
|
|||
|
| 2 1 5 1 | 2 5 1 2 | 18 10 | (-) 810 | 0.019800 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9703
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199068
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019280
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6869 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0537 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1529 % / 0.7934 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2310
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 19 | | 0.981553 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.020919 |
|
|||
|
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.025901 |
|
|||
|
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.025638 |
|
|||
|
| 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.021088 |
|
|||
|
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.022885 |
|
|||
|
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.032082 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199051
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019456
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.629889
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.629832 17.138600
|
|||
|
|
|||
|
Converged root to diff. 0.000057 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -105.261021505257773
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1386 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0755 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1879 % / 0.7367 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3520
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.968500 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.019875 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.025741 |
|
|||
|
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.021641 |
|
|||
|
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.024483 |
|
|||
|
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | -0.021051 |
|
|||
|
| 2 1 5 1 | 1 5 1 2 | 17 10 | (-) 809 | 0.023297 |
|
|||
|
| 2 1 5 1 | 2 5 1 2 | 18 10 | (-) 810 | 0.019730 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9703
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199073
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019230
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1630
|
|||
|
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= 1.246366
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6861773957 18.6718367517
|
|||
|
2 0.8074510137 21.9718597644
|
|||
|
3 1.2456078865 33.8947147735
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -105.204676101179544
|
|||
|
@@ 7 2 -105.083402483227516
|
|||
|
@@ 7 3 -104.645245610458815
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6718 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8067 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1933 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7799
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.960775 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.041461 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.071682 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.049816 |
|
|||
|
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.045162 |
|
|||
|
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.060450 |
|
|||
|
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.050453 |
|
|||
|
| 3 1 5 1 | 1 5 1 2 | 17 10 | 989 | -0.062401 |
|
|||
|
| 3 1 5 1 | 2 5 1 2 | 18 10 | 990 | -0.046835 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9730
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195762
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040955
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9719 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3177 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6823 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1144
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 19 | | 0.971865 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.042129 |
|
|||
|
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.050259 |
|
|||
|
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.051143 |
|
|||
|
| 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.041724 |
|
|||
|
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.071519 |
|
|||
|
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | 0.041932 |
|
|||
|
| 7 5 1 5 | 1 5 2 2 | 4 30 | 1376 | 0.042973 |
|
|||
|
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.054155 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196283
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038379
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.8947 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9886 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0114 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9541
|
|||
|
|
|||
|
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 | 11 | | 0.962723 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.067903 |
|
|||
|
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.072264 |
|
|||
|
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | -0.091283 |
|
|||
|
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.055867 |
|
|||
|
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.106831 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9796
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193895
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049036
|
|||
|
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= 1.245608
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.686177 18.671818
|
|||
|
2 0.807451 21.971854
|
|||
|
3 1.245608 33.894707
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -104.645245879248137
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6718 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8067 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1933 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7799
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.960775 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.041461 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.071682 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.049816 |
|
|||
|
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.045162 |
|
|||
|
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.060450 |
|
|||
|
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.050453 |
|
|||
|
| 3 1 5 1 | 1 5 1 2 | 17 10 | 989 | -0.062401 |
|
|||
|
| 3 1 5 1 | 2 5 1 2 | 18 10 | 990 | -0.046835 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9730
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195762
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040955
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9719 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3177 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6823 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1144
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 19 | | 0.971865 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.042129 |
|
|||
|
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.050259 |
|
|||
|
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.051143 |
|
|||
|
| 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.041724 |
|
|||
|
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.071519 |
|
|||
|
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | 0.041932 |
|
|||
|
| 7 5 1 5 | 1 5 2 2 | 4 30 | 1376 | 0.042973 |
|
|||
|
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.054155 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196283
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038379
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.8947 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9886 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0114 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9541
|
|||
|
|
|||
|
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 | 11 | | 0.962723 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.067903 |
|
|||
|
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.072264 |
|
|||
|
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | -0.091283 |
|
|||
|
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.055867 |
|
|||
|
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.106831 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9796
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193895
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049036
|
|||
|
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= 0.807451
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.685967 18.666125
|
|||
|
2 0.807417 21.970942
|
|||
|
|
|||
|
Converged root to diff. 0.000034 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -105.083436196404364
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6661 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8761 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1239 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8217
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.961122 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.041309 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.070942 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.049221 |
|
|||
|
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.045012 |
|
|||
|
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.059985 |
|
|||
|
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.049587 |
|
|||
|
| 3 1 5 1 | 1 5 1 2 | 17 10 | 989 | -0.061471 |
|
|||
|
| 3 1 5 1 | 2 5 1 2 | 18 10 | 990 | -0.046314 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9731
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195833
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040615
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9709 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3673 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6327 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1505
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 19 | | 0.972140 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.041976 |
|
|||
|
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.049748 |
|
|||
|
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.050577 |
|
|||
|
| 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.041587 |
|
|||
|
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.070860 |
|
|||
|
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | 0.041571 |
|
|||
|
| 7 5 1 5 | 1 5 2 2 | 4 30 | 1376 | 0.042549 |
|
|||
|
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.053645 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9824
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196334
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038119
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.685967
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.685922 18.664892
|
|||
|
|
|||
|
Converged root to diff. 0.000045 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -105.204931302944914
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6649 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8921 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1079 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8315
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.961208 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.041272 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.070773 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.049084 |
|
|||
|
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.044978 |
|
|||
|
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.059875 |
|
|||
|
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.049399 |
|
|||
|
| 3 1 5 1 | 1 5 1 2 | 17 10 | 989 | -0.061267 |
|
|||
|
| 3 1 5 1 | 2 5 1 2 | 18 10 | 990 | -0.046191 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9731
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195849
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040536
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3240
|
|||
|
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= 1.232471
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6300787436 17.1453147737
|
|||
|
2 0.7970216825 21.6880632271
|
|||
|
3 1.2323304018 33.5334160378
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -105.260774753357154
|
|||
|
@@ 7 2 -105.093831814389361
|
|||
|
@@ 7 3 -104.658523095091994
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1453 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0555 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1923 % / 0.7522 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2409
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.968327 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.021739 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.026113 |
|
|||
|
| 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.019955 |
|
|||
|
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.024735 |
|
|||
|
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | -0.021540 |
|
|||
|
| 3 1 5 1 | 1 5 1 2 | 17 10 | (-) 989 | 0.023736 |
|
|||
|
| 3 1 5 1 | 2 5 1 2 | 18 10 | (-) 990 | 0.020019 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9702
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199053
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019437
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6881 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0410 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1551 % / 0.8039 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1624
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 19 | | 0.981532 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.021161 |
|
|||
|
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.026153 |
|
|||
|
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.025909 |
|
|||
|
| 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.020983 |
|
|||
|
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023136 |
|
|||
|
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.032350 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199039
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019586
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.5334 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3025 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3253 % / 1.3722 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6098
|
|||
|
|
|||
|
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 | 11 | | 0.979955 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.044159 |
|
|||
|
| 7 2 1 2 | 1 2 1 1 | 1 17 | (+) 1113 | -0.032679 |
|
|||
|
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | 0.047724 |
|
|||
|
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | -0.029574 |
|
|||
|
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.039565 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198295
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026058
|
|||
|
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= 1.232330
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.630079 17.145309
|
|||
|
2 0.797022 21.688060
|
|||
|
3 1.232330 33.533410
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -104.658523334462743
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1453 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0555 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1923 % / 0.7522 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2409
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.968327 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.021739 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.026113 |
|
|||
|
| 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.019955 |
|
|||
|
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.024735 |
|
|||
|
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | -0.021540 |
|
|||
|
| 3 1 5 1 | 1 5 1 2 | 17 10 | (-) 989 | 0.023736 |
|
|||
|
| 3 1 5 1 | 2 5 1 2 | 18 10 | (-) 990 | 0.020019 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9702
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199053
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019437
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6881 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0410 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1551 % / 0.8039 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1624
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 19 | | 0.981532 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.021161 |
|
|||
|
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.026153 |
|
|||
|
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.025909 |
|
|||
|
| 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.020983 |
|
|||
|
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023136 |
|
|||
|
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.032350 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199039
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019586
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.5334 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3025 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3253 % / 1.3722 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6098
|
|||
|
|
|||
|
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 | 11 | | 0.979955 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.044159 |
|
|||
|
| 7 2 1 2 | 1 2 1 1 | 1 17 | (+) 1113 | -0.032679 |
|
|||
|
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | 0.047724 |
|
|||
|
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | -0.029574 |
|
|||
|
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.039565 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198295
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026058
|
|||
|
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= 0.797022
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.629889 17.140144
|
|||
|
2 0.796977 21.686857
|
|||
|
|
|||
|
Converged root to diff. 0.000044 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -105.093876145625600
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1401 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0707 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1890 % / 0.7404 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3249
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.968459 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.021666 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.025829 |
|
|||
|
| 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.019895 |
|
|||
|
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.024542 |
|
|||
|
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | -0.021167 |
|
|||
|
| 3 1 5 1 | 1 5 1 2 | 17 10 | (-) 989 | 0.023401 |
|
|||
|
| 3 1 5 1 | 2 5 1 2 | 18 10 | (-) 990 | 0.019800 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9703
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199068
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019280
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6869 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0537 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1529 % / 0.7934 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2310
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 19 | | 0.981553 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.021088 |
|
|||
|
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.025901 |
|
|||
|
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.025638 |
|
|||
|
| 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.020919 |
|
|||
|
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.022885 |
|
|||
|
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.032082 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199051
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019456
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.629889
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.629832 17.138600
|
|||
|
|
|||
|
Converged root to diff. 0.000057 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -105.261021505259777
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1386 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0755 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1879 % / 0.7367 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3520
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.968500 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.021641 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.025741 |
|
|||
|
| 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.019875 |
|
|||
|
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.024483 |
|
|||
|
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | -0.021051 |
|
|||
|
| 3 1 5 1 | 1 5 1 2 | 17 10 | (-) 989 | 0.023297 |
|
|||
|
| 3 1 5 1 | 2 5 1 2 | 18 10 | (-) 990 | 0.019730 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9703
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199073
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019230
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1378
|
|||
|
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= 1.449233
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.0465847451 28.4790196083
|
|||
|
2 1.0497809909 28.5659938786
|
|||
|
3 1.3731318469 37.3648182582
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -104.844268751780703
|
|||
|
@@ 8 2 -104.841072506061522
|
|||
|
@@ 8 3 -104.517721649975741
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.4790 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3799 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6201 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5436
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.682828 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.682828 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.079922 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.079922 |
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.044080 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.044080 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9743
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195325
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042989
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.5660 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0496 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9504 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7353
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.687034 |
|
|||
|
| 7 2 | 1 1 | 4 | | -0.687034 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.043772 |
|
|||
|
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.038815 |
|
|||
|
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.036844 |
|
|||
|
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.036844 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.043772 |
|
|||
|
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.038815 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197028
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034353
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.3648 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0208 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9792 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0144
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.010154 |
|
|||
|
| 7 2 | 1 1 | 4 | | -0.010154 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 2 1 | 4 2 1 3 | 13 6 | 419 | 0.383369 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.341820 |
|
|||
|
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.456740 |
|
|||
|
| 5 2 3 1 | 3 2 1 3 | 13 6 | 779 | -0.383369 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.341820 |
|
|||
|
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.456740 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9721
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002883
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199979
|
|||
|
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= 1.373132
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.046593 28.479233
|
|||
|
2 1.049742 28.564921
|
|||
|
3 1.374835 37.411157
|
|||
|
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= 1.374835
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.046593 28.479246
|
|||
|
2 1.049743 28.564963
|
|||
|
3 1.374801 37.410231
|
|||
|
|
|||
|
Converged root to diff. 0.000034 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -104.516052778530550
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.4792 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4053 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5947 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5568
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.682920 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.682920 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.079486 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.079486 |
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.043920 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.043920 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9743
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195351
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042871
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.5650 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0599 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9401 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7457
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.687076 |
|
|||
|
| 7 2 | 1 1 | 4 | | -0.687076 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.043613 |
|
|||
|
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.038673 |
|
|||
|
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.036747 |
|
|||
|
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.036747 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.043613 |
|
|||
|
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.038673 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197038
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034293
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.4102 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0201 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9799 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0142
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.009997 |
|
|||
|
| 7 2 | 1 1 | 4 | | -0.009997 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 2 1 | 4 2 1 3 | 13 6 | 419 | 0.383838 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.339420 |
|
|||
|
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.458022 |
|
|||
|
| 5 2 3 1 | 3 2 1 3 | 13 6 | 779 | -0.383838 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.339420 |
|
|||
|
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.458022 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9720
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002838
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199980
|
|||
|
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= 1.049743
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.046628 28.480188
|
|||
|
2 1.049612 28.561398
|
|||
|
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= 1.049612
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.046628 28.480188
|
|||
|
2 1.049612 28.561396
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -104.841241476321358
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.4802 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4982 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5018 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6058
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.683263 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.683263 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.077893 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.077893 |
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.043333 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.043333 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9745
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195446
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042435
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.5614 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0993 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9007 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7858
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.687221 |
|
|||
|
| 7 2 | 1 1 | 4 | | -0.687221 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.043006 |
|
|||
|
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.038125 |
|
|||
|
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.036388 |
|
|||
|
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.036388 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.043006 |
|
|||
|
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.038125 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197078
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034063
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.046628
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.046627 28.480171
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -104.844226435085119
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.4802 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4982 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5018 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6058
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.683263 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.683263 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.077893 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.077893 |
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.043333 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.043333 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9745
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195446
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042435
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2745
|
|||
|
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= 1.335246
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.0205910670 27.7716956467
|
|||
|
2 1.0427369915 28.3743169054
|
|||
|
3 1.2596203876 34.2760143267
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -104.870262429875751
|
|||
|
@@ 8 2 -104.848116505430127
|
|||
|
@@ 8 3 -104.631233109285205
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.7717 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1582 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1933 % / 0.6486 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8529
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.689181 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.689181 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.021330 |
|
|||
|
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.018832 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.021330 |
|
|||
|
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.018832 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9755
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199156
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018350
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.3743 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5331 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2527 % / 1.2142 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1959
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | -0.691639 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.691639 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.043310 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.043310 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198528
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024223
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.2760 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.8447 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5977 % / 97.5576 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1371
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 2 | 11 | | 0.114827 |
|
|||
|
| 8 1 | 1 3 | 3 | | -0.072235 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.664205 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.664205 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9491
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.027164
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198147
|
|||
|
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= 1.259620
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.020547 27.770486
|
|||
|
2 1.042755 28.374812
|
|||
|
3 1.261204 34.319095
|
|||
|
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= 1.261204
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.020549 27.770547
|
|||
|
2 1.042757 28.374862
|
|||
|
3 1.261172 34.318232
|
|||
|
|
|||
|
Converged root to diff. 0.000032 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -104.629681622451983
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.7705 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1610 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1924 % / 0.6466 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8712
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.689200 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.689200 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.021272 |
|
|||
|
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.018786 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.021272 |
|
|||
|
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.018786 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9755
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199159
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018320
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.3749 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5414 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2513 % / 1.2073 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2194
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | -0.691673 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.691673 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.043078 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.043078 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9801
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198536
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024155
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.3182 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.8579 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5968 % / 97.5453 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1376
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 2 | 11 | | 0.115334 |
|
|||
|
| 8 1 | 1 3 | 3 | | -0.072349 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.663981 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.663981 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9488
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.027261
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198133
|
|||
|
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= 1.042757
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.020433 27.767395
|
|||
|
2 1.042804 28.376149
|
|||
|
|
|||
|
Converged root to diff. -0.000047 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -104.848049159138213
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.7674 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1691 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1900 % / 0.6409 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9251
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.689237 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.689237 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.021081 |
|
|||
|
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.018615 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.021081 |
|
|||
|
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.018615 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9755
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199167
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018230
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.3761 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5630 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2478 % / 1.1892 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2818
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | -0.691755 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.691755 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.042451 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.042451 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9801
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198558
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023975
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.020433
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.020426 27.767211
|
|||
|
|
|||
|
Converged root to diff. 0.000007 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -104.870427247477636
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.7672 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1699 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1898 % / 0.6403 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9300
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.689239 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.689239 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.021066 |
|
|||
|
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.018601 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.021066 |
|
|||
|
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.018601 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9755
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199168
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018222
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -105.6634351912
|
|||
|
Total MP2 energy: -105.8717130654
|
|||
|
Total CC2 energy: -105.8723745595
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.8564735 | 23.30583 | 187974.206 | 97.64 |
|
|||
|
| ^1Ag | 2 | 0.9581036 | 26.07133 | 210279.441 | 97.06 |
|
|||
|
| ^1Ag | 3 | 1.0731117 | 29.20086 | 235520.797 | 97.34 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.7441811 | 20.25020 | 163328.875 | 99.65 |
|
|||
|
| ^3Ag | 2 | 0.9278819 | 25.24895 | 203646.528 | 98.83 |
|
|||
|
| ^3Ag | 3 | 1.0012192 | 27.24456 | 219742.207 | 99.17 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.7081408 | 19.26949 | 155418.944 | 97.72 |
|
|||
|
| ^1B3u | 2 | 0.8427318 | 22.93190 | 184958.252 | 97.56 |
|
|||
|
| ^1B3u | 3 | 1.3198018 | 35.91363 | 289663.006 | 97.26 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.6055861 | 16.47884 | 132910.777 | 99.50 |
|
|||
|
| ^3B3u | 2 | 0.8172073 | 22.23734 | 179356.278 | 99.28 |
|
|||
|
| ^3B3u | 3 | 1.3039277 | 35.48168 | 286179.038 | 99.21 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.7081408 | 19.26949 | 155418.944 | 97.72 |
|
|||
|
| ^1B2u | 2 | 0.8427318 | 22.93190 | 184958.252 | 97.56 |
|
|||
|
| ^1B2u | 3 | 1.3198018 | 35.91363 | 289663.006 | 97.26 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.6055861 | 16.47884 | 132910.777 | 99.50 |
|
|||
|
| ^3B2u | 2 | 0.8172073 | 22.23734 | 179356.278 | 99.28 |
|
|||
|
| ^3B2u | 3 | 1.3039277 | 35.48168 | 286179.038 | 99.21 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 1.2087876 | 32.89279 | 265298.220 | 97.92 |
|
|||
|
| ^1B1g | 2 | 1.2159451 | 33.08755 | 266869.092 | 98.00 |
|
|||
|
| ^1B1g | 3 | 1.7512027 | 47.65265 | 384344.558 | 97.74 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 1.1905976 | 32.39781 | 261305.969 | 99.40 |
|
|||
|
| ^3B1g | 2 | 1.2177272 | 33.13604 | 267260.234 | 99.34 |
|
|||
|
| ^3B1g | 3 | 1.7370368 | 47.26718 | 381235.516 | 99.47 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.8411637 | 22.88923 | 184614.084 | 97.30 |
|
|||
|
| ^1B1u | 2 | 0.9312744 | 25.34127 | 204391.111 | 96.87 |
|
|||
|
| ^1B1u | 3 | 1.0217241 | 27.80253 | 224242.526 | 97.43 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.7567834 | 20.59312 | 166094.748 | 99.63 |
|
|||
|
| ^3B1u | 2 | 0.9183658 | 24.99000 | 201557.990 | 98.81 |
|
|||
|
| ^3B1u | 3 | 0.9790747 | 26.64198 | 214882.057 | 99.34 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.6888416 | 18.74433 | 151183.265 | 97.47 |
|
|||
|
| ^1B2g | 2 | 0.8116123 | 22.08510 | 178128.319 | 97.93 |
|
|||
|
| ^1B2g | 3 | 1.2547932 | 34.14466 | 275395.282 | 96.88 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.6311597 | 17.17473 | 138523.531 | 99.37 |
|
|||
|
| ^3B2g | 2 | 0.8004875 | 21.78237 | 175686.687 | 99.42 |
|
|||
|
| ^3B2g | 3 | 1.2393395 | 33.72414 | 272003.580 | 99.03 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.6888416 | 18.74433 | 151183.265 | 97.47 |
|
|||
|
| ^1B3g | 2 | 0.8116123 | 22.08510 | 178128.319 | 97.93 |
|
|||
|
| ^1B3g | 3 | 1.2547932 | 34.14466 | 275395.282 | 96.88 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.6311597 | 17.17473 | 138523.531 | 99.37 |
|
|||
|
| ^3B3g | 2 | 0.8004875 | 21.78237 | 175686.687 | 99.42 |
|
|||
|
| ^3B3g | 3 | 1.2393395 | 33.72414 | 272003.580 | 99.03 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 1.0522684 | 28.63368 | 230946.209 | 98.11 |
|
|||
|
| ^1Au | 2 | 1.0540572 | 28.68235 | 231338.804 | 97.81 |
|
|||
|
| ^1Au | 3 | 1.7498411 | 47.61560 | 384045.728 | 97.82 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 1.0221131 | 27.81311 | 224327.894 | 99.43 |
|
|||
|
| ^3Au | 2 | 1.0515184 | 28.61327 | 230781.614 | 99.28 |
|
|||
|
| ^3Au | 3 | 1.7106663 | 46.54960 | 375447.843 | 99.43 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -105.0159010503
|
|||
|
2 ^1Ag -104.9142709215
|
|||
|
3 ^1Ag -104.7992628372
|
|||
|
1 ^3Ag -105.1281934435
|
|||
|
2 ^3Ag -104.9444926971
|
|||
|
3 ^3Ag -104.8711553864
|
|||
|
1 ^1B3u -105.1642337386
|
|||
|
2 ^1B3u -105.0296427468
|
|||
|
3 ^1B3u -104.5525727829
|
|||
|
1 ^3B3u -105.2667884973
|
|||
|
2 ^3B3u -105.0551672214
|
|||
|
3 ^3B3u -104.5684469081
|
|||
|
1 ^1B2u -105.1642337386
|
|||
|
2 ^1B2u -105.0296427468
|
|||
|
3 ^1B2u -104.5525727830
|
|||
|
1 ^3B2u -105.2667884971
|
|||
|
2 ^3B2u -105.0551672214
|
|||
|
3 ^3B2u -104.5684469082
|
|||
|
1 ^1B1g -104.6635869147
|
|||
|
2 ^1B1g -104.6564294976
|
|||
|
3 ^1B1g -104.1211718862
|
|||
|
1 ^3B1g -104.6817769516
|
|||
|
2 ^3B1g -104.6546473203
|
|||
|
3 ^3B1g -104.1353377220
|
|||
|
1 ^1B1u -105.0312108941
|
|||
|
2 ^1B1u -104.9411001279
|
|||
|
3 ^1B1u -104.8506504217
|
|||
|
1 ^3B1u -105.1155911964
|
|||
|
2 ^3B1u -104.9540087776
|
|||
|
3 ^3B1u -104.8932998580
|
|||
|
1 ^1B2g -105.1835329144
|
|||
|
2 ^1B2g -105.0607622104
|
|||
|
3 ^1B2g -104.6175813156
|
|||
|
1 ^3B2g -105.2412149047
|
|||
|
2 ^3B2g -105.0718871058
|
|||
|
3 ^3B2g -104.6330350468
|
|||
|
1 ^1B3g -105.1835329143
|
|||
|
2 ^1B3g -105.0607622104
|
|||
|
3 ^1B3g -104.6175813158
|
|||
|
1 ^3B3g -105.2412149046
|
|||
|
2 ^3B3g -105.0718871058
|
|||
|
3 ^3B3g -104.6330350469
|
|||
|
1 ^1Au -104.8201061951
|
|||
|
2 ^1Au -104.8183174038
|
|||
|
3 ^1Au -104.1225334537
|
|||
|
1 ^3Au -104.8502614584
|
|||
|
2 ^3Au -104.8208561454
|
|||
|
3 ^3Au -104.1617082996
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -105.6634351912
|
|||
|
Total RSTAR energy: -105.8723745595
|
|||
|
Total CCSD energy: -105.8871427937
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.8512317 | 23.16319 | 186823.752 | 96.46 |
|
|||
|
| ^1Ag | 2 | 0.9524945 | 25.91869 | 209048.376 | 95.91 |
|
|||
|
| ^1Ag | 3 | 1.0639930 | 28.95272 | 233519.465 | 96.05 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.7429035 | 20.21543 | 163048.476 | 99.49 |
|
|||
|
| ^3Ag | 2 | 0.9254326 | 25.18230 | 203108.984 | 98.58 |
|
|||
|
| ^3Ag | 3 | 0.9939552 | 27.04690 | 218147.940 | 98.78 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.7037970 | 19.15129 | 154465.575 | 96.53 |
|
|||
|
| ^1B3u | 2 | 0.8344064 | 22.70535 | 183131.046 | 96.28 |
|
|||
|
| ^1B3u | 3 | 1.3086875 | 35.61120 | 287223.709 | 94.95 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.6040384 | 16.43672 | 132571.109 | 99.31 |
|
|||
|
| ^3B3u | 2 | 0.8098924 | 22.03829 | 177750.842 | 98.97 |
|
|||
|
| ^3B3u | 3 | 1.2946565 | 35.22940 | 284144.253 | 98.71 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.7037970 | 19.15129 | 154465.575 | 96.53 |
|
|||
|
| ^1B2u | 2 | 0.8344064 | 22.70535 | 183131.046 | 96.28 |
|
|||
|
| ^1B2u | 3 | 1.3086875 | 35.61120 | 287223.709 | 94.95 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.6040384 | 16.43672 | 132571.109 | 99.31 |
|
|||
|
| ^3B2u | 2 | 0.8098924 | 22.03829 | 177750.842 | 98.97 |
|
|||
|
| ^3B2u | 3 | 1.2946565 | 35.22940 | 284144.253 | 98.71 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 1.1984485 | 32.61144 | 263029.051 | 96.59 |
|
|||
|
| ^1B1g | 2 | 1.2039156 | 32.76021 | 264228.924 | 96.45 |
|
|||
|
| ^1B1g | 3 | 1.3406734 | 36.48158 | 294243.802 | 0.60 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 1.1802132 | 32.11523 | 259026.852 | 99.02 |
|
|||
|
| ^3B1g | 2 | 1.2058178 | 32.81197 | 264646.409 | 98.91 |
|
|||
|
| ^3B1g | 3 | 1.3127214 | 35.72097 | 288109.040 | 0.03 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.8345933 | 22.71044 | 183172.064 | 95.76 |
|
|||
|
| ^1B1u | 2 | 0.9291696 | 25.28399 | 203929.150 | 95.64 |
|
|||
|
| ^1B1u | 3 | 1.0147409 | 27.61251 | 222709.893 | 95.70 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.7547941 | 20.53899 | 165658.153 | 99.47 |
|
|||
|
| ^3B1u | 2 | 0.9161100 | 24.92862 | 201062.903 | 98.56 |
|
|||
|
| ^3B1u | 3 | 0.9735284 | 26.49105 | 213664.776 | 99.03 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.6845103 | 18.62647 | 150232.649 | 96.37 |
|
|||
|
| ^1B2g | 2 | 0.8064887 | 21.94567 | 177003.803 | 96.75 |
|
|||
|
| ^1B2g | 3 | 1.2463664 | 33.91536 | 273545.807 | 95.14 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.6284575 | 17.10120 | 137930.488 | 99.18 |
|
|||
|
| ^3B2g | 2 | 0.7960086 | 21.66050 | 174703.691 | 99.15 |
|
|||
|
| ^3B2g | 3 | 1.2324714 | 33.53725 | 270496.209 | 98.64 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.6845103 | 18.62647 | 150232.649 | 96.37 |
|
|||
|
| ^1B3g | 2 | 0.8064887 | 21.94567 | 177003.803 | 96.75 |
|
|||
|
| ^1B3g | 3 | 1.2463664 | 33.91536 | 273545.807 | 95.14 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.6284575 | 17.10120 | 137930.488 | 99.18 |
|
|||
|
| ^3B3g | 2 | 0.7960086 | 21.66050 | 174703.691 | 99.15 |
|
|||
|
| ^3B3g | 3 | 1.2324714 | 33.53725 | 270496.209 | 98.64 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 1.0468062 | 28.48504 | 229747.395 | 96.29 |
|
|||
|
| ^1Au | 2 | 1.0487680 | 28.53843 | 230177.964 | 97.47 |
|
|||
|
| ^1Au | 3 | 1.4492326 | 39.43563 | 318069.795 | 0.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 1.0190051 | 27.72854 | 223645.767 | 99.28 |
|
|||
|
| ^3Au | 2 | 1.0433266 | 28.39036 | 228983.724 | 98.84 |
|
|||
|
| ^3Au | 3 | 1.3352459 | 36.33389 | 293052.598 | 2.65 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -105.0359111370
|
|||
|
2 ^1Ag -104.9346482990
|
|||
|
3 ^1Ag -104.8231498143
|
|||
|
1 ^3Ag -105.1442392687
|
|||
|
2 ^3Ag -104.9617101603
|
|||
|
3 ^3Ag -104.8931876359
|
|||
|
1 ^1B3u -105.1833458427
|
|||
|
2 ^1B3u -105.0527363456
|
|||
|
3 ^1B3u -104.5784552724
|
|||
|
1 ^3B3u -105.2831043722
|
|||
|
2 ^3B3u -105.0772503580
|
|||
|
3 ^3B3u -104.5924863032
|
|||
|
1 ^1B2u -105.1833458427
|
|||
|
2 ^1B2u -105.0527363456
|
|||
|
3 ^1B2u -104.5784552724
|
|||
|
1 ^3B2u -105.2831043722
|
|||
|
2 ^3B2u -105.0772503579
|
|||
|
3 ^3B2u -104.5924863032
|
|||
|
1 ^1B1g -104.6886942454
|
|||
|
2 ^1B1g -104.6832272222
|
|||
|
3 ^1B1g -104.5464693724
|
|||
|
1 ^3B1g -104.7069296045
|
|||
|
2 ^3B1g -104.6813250194
|
|||
|
3 ^3B1g -104.5744214066
|
|||
|
1 ^1B1u -105.0525494548
|
|||
|
2 ^1B1u -104.9579732112
|
|||
|
3 ^1B1u -104.8724018461
|
|||
|
1 ^3B1u -105.1323487051
|
|||
|
2 ^3B1u -104.9710327906
|
|||
|
3 ^3B1u -104.9136144342
|
|||
|
1 ^1B2g -105.2026324748
|
|||
|
2 ^1B2g -105.0806541170
|
|||
|
3 ^1B2g -104.6407763779
|
|||
|
1 ^3B2g -105.2586852442
|
|||
|
2 ^3B2g -105.0911341999
|
|||
|
3 ^3B2g -104.6546713695
|
|||
|
1 ^1B3g -105.2026324748
|
|||
|
2 ^1B3g -105.0806541170
|
|||
|
3 ^1B3g -104.6407763779
|
|||
|
1 ^3B3g -105.2586852443
|
|||
|
2 ^3B3g -105.0911341999
|
|||
|
3 ^3B3g -104.6546713695
|
|||
|
1 ^1Au -104.8403366282
|
|||
|
2 ^1Au -104.8383748108
|
|||
|
3 ^1Au -104.4379101613
|
|||
|
1 ^3Au -104.8681376924
|
|||
|
2 ^3Au -104.8438161691
|
|||
|
3 ^3Au -104.5518968993
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -105.6634351912
|
|||
|
Total RSTAR energy: -105.8871427937
|
|||
|
Total CC3 energy: -105.8908534969
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.8520567 | 23.18564 | 187004.827 | 96.01 |
|
|||
|
| ^1Ag | 2 | 0.9529436 | 25.93091 | 209146.945 | 95.21 |
|
|||
|
| ^1Ag | 3 | 1.0641257 | 28.95633 | 233548.594 | 95.31 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.7444057 | 20.25631 | 163378.164 | 99.43 |
|
|||
|
| ^3Ag | 2 | 0.9263052 | 25.20605 | 203300.490 | 98.30 |
|
|||
|
| ^3Ag | 3 | 0.9949000 | 27.07261 | 218355.312 | 98.55 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.7047281 | 19.17663 | 154669.946 | 96.13 |
|
|||
|
| ^1B3u | 2 | 0.8355870 | 22.73748 | 183390.156 | 95.78 |
|
|||
|
| ^1B3u | 3 | 1.3074268 | 35.57689 | 286947.021 | 93.47 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.6053799 | 16.47322 | 132865.522 | 99.25 |
|
|||
|
| ^3B3u | 2 | 0.8111608 | 22.07281 | 178029.213 | 98.83 |
|
|||
|
| ^3B3u | 3 | 1.2937835 | 35.20564 | 283952.663 | 98.39 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.7047281 | 19.17663 | 154669.946 | 96.13 |
|
|||
|
| ^1B2u | 2 | 0.8355870 | 22.73748 | 183390.156 | 95.78 |
|
|||
|
| ^1B2u | 3 | 1.3074268 | 35.57689 | 286947.021 | 93.47 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.6053799 | 16.47322 | 132865.522 | 99.25 |
|
|||
|
| ^3B2u | 2 | 0.8111608 | 22.07281 | 178029.213 | 98.83 |
|
|||
|
| ^3B2u | 3 | 1.2937835 | 35.20564 | 283952.663 | 98.39 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 1.1982856 | 32.60701 | 262993.293 | 96.01 |
|
|||
|
| ^1B1g | 2 | 1.2038675 | 32.75890 | 264218.381 | 95.80 |
|
|||
|
| ^1B1g | 3 | 1.2685514 | 34.51904 | 278414.857 | 0.45 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 1.1803605 | 32.11924 | 259059.175 | 98.84 |
|
|||
|
| ^3B1g | 2 | 1.2056044 | 32.80616 | 264599.571 | 98.68 |
|
|||
|
| ^3B1g | 3 | 1.2405959 | 33.75833 | 272279.320 | 0.08 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.8348189 | 22.71658 | 183221.579 | 95.25 |
|
|||
|
| ^1B1u | 2 | 0.9297032 | 25.29851 | 204046.256 | 94.84 |
|
|||
|
| ^1B1u | 3 | 1.0149908 | 27.61930 | 222764.729 | 94.97 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.7561623 | 20.57622 | 165958.447 | 99.40 |
|
|||
|
| ^3B1u | 2 | 0.9171597 | 24.95718 | 201293.283 | 98.28 |
|
|||
|
| ^3B1u | 3 | 0.9746831 | 26.52248 | 213918.207 | 98.88 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.6859222 | 18.66489 | 150542.519 | 95.89 |
|
|||
|
| ^1B2g | 2 | 0.8074173 | 21.97094 | 177207.613 | 96.37 |
|
|||
|
| ^1B2g | 3 | 1.2456076 | 33.89471 | 273379.270 | 93.99 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.6298320 | 17.13860 | 138232.143 | 99.08 |
|
|||
|
| ^3B2g | 2 | 0.7969774 | 21.68686 | 174916.309 | 99.05 |
|
|||
|
| ^3B2g | 3 | 1.2323302 | 33.53341 | 270465.206 | 98.30 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.6859222 | 18.66489 | 150542.519 | 95.89 |
|
|||
|
| ^1B3g | 2 | 0.8074173 | 21.97094 | 177207.613 | 96.37 |
|
|||
|
| ^1B3g | 3 | 1.2456076 | 33.89471 | 273379.270 | 93.99 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.6298320 | 17.13860 | 138232.143 | 99.08 |
|
|||
|
| ^3B3g | 2 | 0.7969774 | 21.68686 | 174916.309 | 99.05 |
|
|||
|
| ^3B3g | 3 | 1.2323302 | 33.53341 | 270465.206 | 98.30 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 1.0466271 | 28.48017 | 229708.086 | 95.50 |
|
|||
|
| ^1Au | 2 | 1.0496120 | 28.56140 | 230363.209 | 97.10 |
|
|||
|
| ^1Au | 3 | 1.3748007 | 37.41023 | 301733.878 | 0.02 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 1.0204262 | 27.76721 | 223957.673 | 99.17 |
|
|||
|
| ^3Au | 2 | 1.0428043 | 28.37615 | 228869.096 | 98.56 |
|
|||
|
| ^3Au | 3 | 1.2611719 | 34.31823 | 276795.230 | 1.86 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -105.0387968037
|
|||
|
2 ^1Ag -104.9379098916
|
|||
|
3 ^1Ag -104.8267277944
|
|||
|
1 ^3Ag -105.1464478004
|
|||
|
2 ^3Ag -104.9645482970
|
|||
|
3 ^3Ag -104.8959534835
|
|||
|
1 ^1B3u -105.1861253610
|
|||
|
2 ^1B3u -105.0552664549
|
|||
|
3 ^1B3u -104.5834266557
|
|||
|
1 ^3B3u -105.2854736277
|
|||
|
2 ^3B3u -105.0796927108
|
|||
|
3 ^3B3u -104.5970699555
|
|||
|
1 ^1B2u -105.1861253610
|
|||
|
2 ^1B2u -105.0552664549
|
|||
|
3 ^1B2u -104.5834266557
|
|||
|
1 ^3B2u -105.2854736277
|
|||
|
2 ^3B2u -105.0796927108
|
|||
|
3 ^3B2u -104.5970699555
|
|||
|
1 ^1B1g -104.6925678736
|
|||
|
2 ^1B1g -104.6869859640
|
|||
|
3 ^1B1g -104.6223020554
|
|||
|
1 ^3B1g -104.7104930331
|
|||
|
2 ^3B1g -104.6852491313
|
|||
|
3 ^3B1g -104.6502576227
|
|||
|
1 ^1B1u -105.0560345495
|
|||
|
2 ^1B1u -104.9611503402
|
|||
|
3 ^1B1u -104.8758627004
|
|||
|
1 ^3B1u -105.1346911660
|
|||
|
2 ^3B1u -104.9736938065
|
|||
|
3 ^3B1u -104.9161704208
|
|||
|
1 ^1B2g -105.2049313030
|
|||
|
2 ^1B2g -105.0834361964
|
|||
|
3 ^1B2g -104.6452458792
|
|||
|
1 ^3B2g -105.2610215053
|
|||
|
2 ^3B2g -105.0938761456
|
|||
|
3 ^3B2g -104.6585233345
|
|||
|
1 ^1B3g -105.2049313029
|
|||
|
2 ^1B3g -105.0834361964
|
|||
|
3 ^1B3g -104.6452458792
|
|||
|
1 ^3B3g -105.2610215053
|
|||
|
2 ^3B3g -105.0938761456
|
|||
|
3 ^3B3g -104.6585233345
|
|||
|
1 ^1Au -104.8442264351
|
|||
|
2 ^1Au -104.8412414763
|
|||
|
3 ^1Au -104.5160527785
|
|||
|
1 ^3Au -104.8704272475
|
|||
|
2 ^3Au -104.8480491591
|
|||
|
3 ^3Au -104.6296816225
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 1176.849 235.467
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 08:29:43 2019
|
|||
|
Host name : nazare077.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 19 minutes 37 seconds
|
|||
|
Total wall time used in DALTON: 3 minutes 56 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 08:29:43 2019
|
|||
|
Host name : nazare077.cluster
|