15527 lines
643 KiB
Plaintext
15527 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 09:00:08 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-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icc
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C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
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C++ compiler version | icpc (ICC) 18.0.3 20180410
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Static linking | ON
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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.FREEZE
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2 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVDZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=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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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
|
|||
|
--------------------
|
|||
|
|
|||
|
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: 0.05 seconds
|
|||
|
Total wall time used in HERMIT: 0.03 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 09:00:08 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
|
|||
|
|
|||
|
-Implicit frozen core calculation
|
|||
|
-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 : 0.022 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 09:00:08 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 09:00:08 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 *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
I am freezing!
|
|||
|
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.9577
|
|||
|
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.6504
|
|||
|
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 20
|
|||
|
Number of t2 amplitudes : 981
|
|||
|
Total number of amplitudes in ccsd : 1001
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -105.8605231299380307
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -105.8605025906268366
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -105.8611089599232429
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -105.8611459293938282
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -105.8611419075288325
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -105.8611420952975095
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -105.8611421625537190
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -105.8611421640866013
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -105.861142164087
|
|||
|
Final 2-norm of the CC vector function: 5.86287739D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -105.6634351912
|
|||
|
|
|||
|
Total MP2 energy: -105.8605231299
|
|||
|
|
|||
|
Total CC2 energy: -105.8611421641
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 1001
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 15
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8567227273 23.3126112928
|
|||
|
2 0.9583385965 26.0777197534
|
|||
|
3 1.0734649739 29.2104678400
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -105.004419436828741
|
|||
|
@@ 1 2 -104.902803567555608
|
|||
|
@@ 1 3 -104.787677190212918
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3126 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6478 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.3522 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4430
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | 0.969537 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.048276 |
|
|||
|
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.053280 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.039681 |
|
|||
|
| 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.036675 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.039681 |
|
|||
|
| 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.036675 |
|
|||
|
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.035679 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197634
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030674
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.0777 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0586 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9414 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7443
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 6 | | 0.956379 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.052652 |
|
|||
|
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.048749 |
|
|||
|
| 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.045790 |
|
|||
|
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.045887 |
|
|||
|
| 1 6 5 2 | 1 2 1 1 | 19 14 | 605 | -0.039393 |
|
|||
|
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.045887 |
|
|||
|
| 1 7 5 3 | 1 2 1 1 | 19 17 | 608 | -0.039393 |
|
|||
|
| 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.045797 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9650
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197037
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034301
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.2105 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3422 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6578 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0519
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 7 | | 0.973497 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.038792 |
|
|||
|
| 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.038792 |
|
|||
|
| 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.039931 |
|
|||
|
| 1 6 5 2 | 2 2 1 1 | 20 14 | 624 | -0.036699 |
|
|||
|
| 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.039931 |
|
|||
|
| 1 7 5 3 | 2 2 1 1 | 20 17 | 627 | -0.036699 |
|
|||
|
| 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.041842 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9789
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197324
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032605
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1982
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 15
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7442105295 20.2509986519
|
|||
|
2 0.9282241604 25.2582642611
|
|||
|
3 1.0012864151 27.2463893449
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -105.116931634567109
|
|||
|
@@ 1 2 -104.932918003706760
|
|||
|
@@ 1 3 -104.859855749008588
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.2510 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6485 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1055 % / 0.2459 %
|
|||
|
|
|||
|
||T1||/||T2|| : 16.8379
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 6 | | -0.471880 |
|
|||
|
| 5 5 | 1 1 | 15 | | 0.859168 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.015043 |
|
|||
|
| 5 5 5 5 | 2 1 1 1 | 16 15 | (-) 135 | 0.012635 |
|
|||
|
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.014360 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9805
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199648
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.011857
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.2583 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8364 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3511 % / 0.8126 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2161
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 6 | | 0.863933 |
|
|||
|
| 5 5 | 1 1 | 15 | | 0.480405 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.034795 |
|
|||
|
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.023705 |
|
|||
|
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.023705 |
|
|||
|
| 1 1 5 5 | 2 1 1 1 | 20 19 | (-) 629 | -0.022680 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9900
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198833
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021574
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.2464 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1753 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2586 % / 0.5661 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9662
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 7 | | 0.965445 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 7 6 | (-) 27 | 0.020886 |
|
|||
|
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.019278 |
|
|||
|
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.019278 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9661
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199174
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018163
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 844
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 11
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7087378679 19.2857384277
|
|||
|
2 0.8428749125 22.9357930860
|
|||
|
3 1.3197711961 35.9128010870
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -105.152404296182596
|
|||
|
@@ 2 2 -105.018267251550398
|
|||
|
@@ 2 3 -104.541370967962052
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2857 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7194 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2806 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5458
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.981742 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 4 3 1 1 | 8 17 | 216 | 0.031044 |
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.054933 |
|
|||
|
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.038692 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.041751 |
|
|||
|
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.037777 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.045825 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197706
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030203
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9358 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5591 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4409 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3221
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 3 | | 0.982539 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.035112 |
|
|||
|
| 1 1 2 1 | 3 4 1 1 | 7 4 | 46 | -0.032306 |
|
|||
|
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.057704 |
|
|||
|
| 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.036069 |
|
|||
|
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.042842 |
|
|||
|
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.039131 |
|
|||
|
| 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.035853 |
|
|||
|
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.039582 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197544
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031247
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.9128 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2623 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7377 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9604
|
|||
|
|
|||
|
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 | 5 | | 0.975998 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | 0.042817 |
|
|||
|
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.061032 |
|
|||
|
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | -0.069846 |
|
|||
|
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | 0.050050 |
|
|||
|
| 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.034119 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197243
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033092
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1675
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 11
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6059824074 16.4896201133
|
|||
|
2 0.8173665162 22.2416743116
|
|||
|
3 1.3039551769 35.4824253112
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -105.255159756648936
|
|||
|
@@ 2 2 -105.043775647926267
|
|||
|
@@ 2 3 -104.557186987185389
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4896 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5004 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1227 % / 0.3769 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.1131
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.978581 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.016820 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.018501 |
|
|||
|
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.017476 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.018711 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9792
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199500
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014136
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.2417 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2823 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1947 % / 0.5230 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.7616
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 3 | | 0.986030 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 46 | 0.017025 |
|
|||
|
| 6 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.018010 |
|
|||
|
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.021112 |
|
|||
|
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.020293 |
|
|||
|
| 8 1 3 5 | 1 3 1 1 | 13 21 | (-) 664 | 0.017836 |
|
|||
|
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.020127 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9871
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199281
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016943
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.4824 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2091 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1894 % / 0.6015 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.1998
|
|||
|
|
|||
|
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 | 5 | | 0.954882 |
|
|||
|
| 6 5 | 2 1 | 12 | | 0.246190 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 3 1 2 | 2 8 | (+) 93 | 0.018987 |
|
|||
|
| 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | -0.020629 |
|
|||
|
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.029818 |
|
|||
|
| 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | 0.027249 |
|
|||
|
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | -0.024065 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9876
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199208
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017787
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 844
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 11
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7087378679 19.2857384275
|
|||
|
2 0.8428749126 22.9357930865
|
|||
|
3 1.3197711960 35.9128010825
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -105.152404296188763
|
|||
|
@@ 3 2 -105.018267251532279
|
|||
|
@@ 3 3 -104.541370968126145
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2857 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7194 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2806 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5458
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.981742 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 3 3 1 1 | 8 17 | 216 | 0.031044 |
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.041751 |
|
|||
|
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.037777 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.054933 |
|
|||
|
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.038692 |
|
|||
|
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.045825 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197706
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030203
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9358 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5591 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4409 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3221
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 3 | | 0.982539 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.035112 |
|
|||
|
| 1 1 3 1 | 2 4 1 1 | 7 4 | 46 | -0.032306 |
|
|||
|
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.057704 |
|
|||
|
| 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.035853 |
|
|||
|
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.042842 |
|
|||
|
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.039582 |
|
|||
|
| 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.036069 |
|
|||
|
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.039131 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197544
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031247
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.9128 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2623 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7377 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9604
|
|||
|
|
|||
|
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 | 6 | | 0.975998 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | -0.069846 |
|
|||
|
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | 0.042817 |
|
|||
|
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | 0.050050 |
|
|||
|
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.061032 |
|
|||
|
| 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.034119 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197243
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033092
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1675
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 11
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6059824076 16.4896201164
|
|||
|
2 0.8173665162 22.2416743114
|
|||
|
3 1.3039551768 35.4824253075
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -105.255159756533516
|
|||
|
@@ 3 2 -105.043775647933927
|
|||
|
@@ 3 3 -104.557186987321799
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4896 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5004 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1227 % / 0.3769 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.1131
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.978581 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.018501 |
|
|||
|
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.017476 |
|
|||
|
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.016820 |
|
|||
|
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.018711 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9792
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199500
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014136
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.2417 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2823 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1947 % / 0.5230 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.7616
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 3 | | 0.986030 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 46 | 0.017025 |
|
|||
|
| 7 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.017836 |
|
|||
|
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.021112 |
|
|||
|
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.020127 |
|
|||
|
| 5 1 3 5 | 6 3 1 1 | 13 21 | (-) 664 | 0.018010 |
|
|||
|
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.020293 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9871
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199281
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016943
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.4824 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2091 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1894 % / 0.6015 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.1998
|
|||
|
|
|||
|
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 | 6 | | 0.954882 |
|
|||
|
| 7 5 | 2 1 | 12 | | 0.246190 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | 0.027249 |
|
|||
|
| 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | -0.020629 |
|
|||
|
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | -0.024065 |
|
|||
|
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.029818 |
|
|||
|
| 4 1 1 2 | 1 5 1 1 | 1 9 | (+) 317 | -0.018987 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9876
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199208
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017787
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 748
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.148
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.2087503138 32.8917692025
|
|||
|
2 1.2158196567 33.0841358077
|
|||
|
3 1.7514049199 47.6581521823
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -104.652391850293640
|
|||
|
@@ 4 2 -104.645322507414235
|
|||
|
@@ 4 3 -104.109737244196808
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.8918 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9281 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0719 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8750
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.699717 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.699717 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.035948 |
|
|||
|
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.030770 |
|
|||
|
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.033107 |
|
|||
|
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.029099 |
|
|||
|
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | -0.030770 |
|
|||
|
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.035948 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | 0.029099 |
|
|||
|
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.033107 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9938
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197917
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028788
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.0841 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0064 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.9936 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0114
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.700018 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.700018 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.031146 |
|
|||
|
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.030908 |
|
|||
|
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.031146 |
|
|||
|
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.029241 |
|
|||
|
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | 0.030908 |
|
|||
|
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | -0.031146 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | -0.029241 |
|
|||
|
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | -0.031146 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9938
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197996
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028239
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 47.6582 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7400 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2600 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5763
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.984694 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.064020 |
|
|||
|
| 8 1 1 5 | 1 5 2 1 | 2 23 | 734 | 0.036515 |
|
|||
|
| 7 1 2 5 | 1 5 1 1 | 3 23 | 735 | -0.033833 |
|
|||
|
| 6 1 3 5 | 3 4 1 1 | 8 22 | 731 | 0.036515 |
|
|||
|
| 6 1 3 5 | 1 5 1 1 | 6 23 | 738 | -0.039104 |
|
|||
|
| 4 1 5 5 | 1 4 1 1 | 9 22 | 732 | -0.033833 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9901
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197727
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030067
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1489
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.889
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.1905012088 32.3951857951
|
|||
|
2 1.2177356153 33.1362716949
|
|||
|
3 1.7371916931 47.2713906059
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -104.670640955286217
|
|||
|
@@ 4 2 -104.643406548756673
|
|||
|
@@ 4 3 -104.123950471036594
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.3952 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4001 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1566 % / 0.4432 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.8724
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.704861 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.704861 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003904 |
|
|||
|
| 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | 0.004126 |
|
|||
|
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004442 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.003904 |
|
|||
|
| 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | -0.004126 |
|
|||
|
| 3 2 1 1 | 2 1 1 2 | 2 3 | (+) 28 | -0.003684 |
|
|||
|
| 3 2 1 1 | 1 2 1 2 | 1 4 | (+) 40 | 0.003684 |
|
|||
|
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004442 |
|
|||
|
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.008950 |
|
|||
|
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.006342 |
|
|||
|
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.010677 |
|
|||
|
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.006092 |
|
|||
|
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.006835 |
|
|||
|
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.009917 |
|
|||
|
| 7 2 5 1 | 2 1 1 1 | 12 1 | (+) 12 | -0.004073 |
|
|||
|
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.007039 |
|
|||
|
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.008193 |
|
|||
|
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.004031 |
|
|||
|
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.006342 |
|
|||
|
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.010677 |
|
|||
|
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.006092 |
|
|||
|
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.008950 |
|
|||
|
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004343 |
|
|||
|
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.006100 |
|
|||
|
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004343 |
|
|||
|
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008677 |
|
|||
|
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.006100 |
|
|||
|
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.003171 |
|
|||
|
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.009383 |
|
|||
|
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.009433 |
|
|||
|
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.006835 |
|
|||
|
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.009917 |
|
|||
|
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.008193 |
|
|||
|
| 3 6 1 5 | 1 2 1 1 | 1 12 | (+) 144 | -0.004073 |
|
|||
|
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.007039 |
|
|||
|
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.004031 |
|
|||
|
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.003171 |
|
|||
|
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.009383 |
|
|||
|
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.009433 |
|
|||
|
| 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004563 |
|
|||
|
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.006144 |
|
|||
|
| 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.005271 |
|
|||
|
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.014461 |
|
|||
|
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.003673 |
|
|||
|
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.013360 |
|
|||
|
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.015350 |
|
|||
|
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.003329 |
|
|||
|
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.013041 |
|
|||
|
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005033 |
|
|||
|
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.008141 |
|
|||
|
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.010763 |
|
|||
|
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.014494 |
|
|||
|
| 8 1 5 1 | 1 1 1 2 | 7 6 | (+) 211 | -0.004193 |
|
|||
|
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.006505 |
|
|||
|
| 8 1 5 1 | 1 2 1 2 | 7 7 | (+) 218 | 0.003392 |
|
|||
|
| 8 1 5 1 | 1 2 1 2 | 7 7 | (-) 218 | -0.004899 |
|
|||
|
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | 0.006395 |
|
|||
|
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | -0.008750 |
|
|||
|
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | 0.005033 |
|
|||
|
| 2 2 3 2 | 1 2 1 1 | 5 12 | (+) 251 | -0.004193 |
|
|||
|
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.006505 |
|
|||
|
| 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | -0.004563 |
|
|||
|
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.006144 |
|
|||
|
| 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | -0.005271 |
|
|||
|
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.013360 |
|
|||
|
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.015350 |
|
|||
|
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.014461 |
|
|||
|
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.008141 |
|
|||
|
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.003329 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.010763 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.014494 |
|
|||
|
| 2 3 3 3 | 1 1 1 1 | 5 13 | (+) 258 | 0.003392 |
|
|||
|
| 2 3 3 3 | 1 1 1 1 | 5 13 | (-) 258 | -0.004899 |
|
|||
|
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | 0.006395 |
|
|||
|
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | -0.008750 |
|
|||
|
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.013041 |
|
|||
|
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.003673 |
|
|||
|
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.007915 |
|
|||
|
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.004430 |
|
|||
|
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.007915 |
|
|||
|
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.004430 |
|
|||
|
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.003744 |
|
|||
|
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.003744 |
|
|||
|
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.004227 |
|
|||
|
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.003399 |
|
|||
|
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.003285 |
|
|||
|
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.004282 |
|
|||
|
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.004164 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.003829 |
|
|||
|
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.004911 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.003829 |
|
|||
|
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.004227 |
|
|||
|
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.003399 |
|
|||
|
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.003285 |
|
|||
|
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.004911 |
|
|||
|
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.004282 |
|
|||
|
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.004164 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9995
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199399
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003098
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.1363 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3429 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1598 % / 0.4973 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.2957
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.704774 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.704774 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.017130 |
|
|||
|
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | 0.017130 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9970
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199342
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016212
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 47.2714 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4690 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1370 % / 0.3941 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6862
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.992995 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 1 1 5 | 1 5 2 1 | 2 23 | (-) 734 | -0.017988 |
|
|||
|
| 7 1 2 5 | 1 5 1 1 | 3 23 | (-) 735 | 0.016741 |
|
|||
|
| 6 1 3 5 | 3 4 1 1 | 8 22 | (-) 731 | -0.017988 |
|
|||
|
| 6 1 3 5 | 1 5 1 1 | 6 23 | (-) 738 | 0.019445 |
|
|||
|
| 4 1 5 5 | 1 4 1 1 | 9 22 | (-) 732 | 0.016741 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9938
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199468
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014574
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 936
|
|||
|
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. 20
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8413616243 22.8946144197
|
|||
|
2 0.9316862569 25.3524726990
|
|||
|
3 1.0220120685 27.8103630623
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -105.019780539737468
|
|||
|
@@ 5 2 -104.929455907211803
|
|||
|
@@ 5 3 -104.839130095618913
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8946 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3010 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6990 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0042
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 19 | | -0.419057 |
|
|||
|
| 5 1 | 1 2 | 7 | | 0.885416 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.070269 |
|
|||
|
| 7 1 3 1 | 1 1 1 2 | 16 6 | 131 | 0.033210 |
|
|||
|
| 7 1 3 1 | 3 1 1 2 | 18 6 | 133 | 0.033210 |
|
|||
|
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.078159 |
|
|||
|
| 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | 0.034650 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9869
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197283
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032857
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.3525 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8680 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1320 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5613
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 19 | | 0.894981 |
|
|||
|
| 5 1 | 1 2 | 7 | | 0.403189 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.038846 |
|
|||
|
| 6 2 2 2 | 1 2 1 1 | 13 12 | 266 | -0.040331 |
|
|||
|
| 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.047742 |
|
|||
|
| 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.047742 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.038846 |
|
|||
|
| 5 5 1 5 | 4 1 1 1 | 4 15 | 326 | -0.040331 |
|
|||
|
| 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.066065 |
|
|||
|
| 7 5 3 5 | 3 3 1 1 | 18 17 | 386 | -0.044843 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9903
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196843
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035395
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.8104 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4352 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5648 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1636
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 2 1 | 20 | | 0.904876 |
|
|||
|
| 6 2 | 1 1 | 13 | | 0.272196 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.272196 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 2 2 | 2 2 1 1 | 14 12 | 267 | -0.036804 |
|
|||
|
| 7 2 3 2 | 2 1 1 1 | 17 11 | 247 | 0.032608 |
|
|||
|
| 5 3 1 3 | 2 2 2 1 | 8 14 | 307 | 0.032608 |
|
|||
|
| 5 5 1 5 | 5 1 1 1 | 5 15 | 327 | -0.036804 |
|
|||
|
| 1 5 5 5 | 1 3 1 1 | 19 17 | 387 | -0.065347 |
|
|||
|
| 2 6 5 5 | 2 2 1 1 | 15 12 | 640 | 0.040553 |
|
|||
|
| 3 7 5 5 | 2 2 1 1 | 15 12 | 835 | 0.040553 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9896
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197419
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032030
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1849
|
|||
|
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. 20
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7567976853 20.5935125838
|
|||
|
2 0.9187885797 25.0015090493
|
|||
|
3 0.9792041849 26.6455012956
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -105.104344478791973
|
|||
|
@@ 5 2 -104.942353584408451
|
|||
|
@@ 5 3 -104.881937979175760
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.5935 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6313 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0949 % / 0.2738 %
|
|||
|
|
|||
|
||T1||/||T2|| : 16.4379
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 19 | | -0.596806 |
|
|||
|
| 5 1 | 1 2 | 7 | | 0.768974 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.013089 |
|
|||
|
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.013170 |
|
|||
|
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.013170 |
|
|||
|
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.014051 |
|
|||
|
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.014051 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9739
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199631
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.012145
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.0015 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8073 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3452 % / 0.8475 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1018
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 19 | | 0.788449 |
|
|||
|
| 5 1 | 1 2 | 7 | | 0.602192 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.025626 |
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.022647 |
|
|||
|
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.023192 |
|
|||
|
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.023192 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.022647 |
|
|||
|
| 7 5 3 5 | 3 3 1 1 | 18 17 | (-) 386 | -0.022207 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9937
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198804
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021842
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.6455 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3399 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1716 % / 0.4885 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.2672
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 2 1 | 20 | | 0.839199 |
|
|||
|
| 6 2 | 1 1 | 13 | | -0.337907 |
|
|||
|
| 7 3 | 1 1 | 16 | | -0.337907 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.017659 |
|
|||
|
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.017659 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9660
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199339
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016250
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 836
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 14
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6892239418 18.7547374868
|
|||
|
2 0.8119714693 22.0948676189
|
|||
|
3 1.2549061289 34.1477328216
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -105.171918222293783
|
|||
|
@@ 6 2 -105.049170694778510
|
|||
|
@@ 6 3 -104.606236035163633
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7547 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4717 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5283 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2090
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 2 | 4 | | 0.970526 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.050842 |
|
|||
|
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.037021 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.039159 |
|
|||
|
| 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.036056 |
|
|||
|
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.045136 |
|
|||
|
| 6 1 1 1 | 3 5 2 1 | 6 5 | 365 | -0.042280 |
|
|||
|
| 5 1 2 1 | 1 5 1 1 | 7 5 | 366 | -0.033138 |
|
|||
|
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.033549 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9771
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197455
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031801
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0949 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9341 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0659 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8851
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 1 | 14 | | 0.982010 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.035726 |
|
|||
|
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.039838 |
|
|||
|
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.040072 |
|
|||
|
| 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.036070 |
|
|||
|
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.058164 |
|
|||
|
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.038102 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9874
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197923
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028746
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.1477 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8806 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1194 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5730
|
|||
|
|
|||
|
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 | 7 | | 0.979417 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | -0.071577 |
|
|||
|
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.053511 |
|
|||
|
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | 0.047416 |
|
|||
|
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.077240 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196856
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035323
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1657
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 14
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6314630633 17.1829840289
|
|||
|
2 0.8008432707 21.7920539314
|
|||
|
3 1.2393945516 33.7256413323
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -105.229679100822580
|
|||
|
@@ 6 2 -105.060298893372902
|
|||
|
@@ 6 3 -104.621747612449397
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1830 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3756 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1682 % / 0.4562 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.6154
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 2 | 4 | | 0.970775 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.017016 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.018758 |
|
|||
|
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.017583 |
|
|||
|
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.018691 |
|
|||
|
| 6 1 1 1 | 3 5 2 1 | 6 5 | (-) 365 | 0.016005 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9716
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199375
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015804
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7921 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4178 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1451 % / 0.4371 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.0678
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 1 | 14 | | 0.983366 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.017662 |
|
|||
|
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.019764 |
|
|||
|
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.019818 |
|
|||
|
| 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.017821 |
|
|||
|
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.016620 |
|
|||
|
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.019469 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199417
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015260
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.7256 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0355 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2773 % / 0.6872 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1330
|
|||
|
|
|||
|
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 | 7 | | 0.984416 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 1 | 3 4 2 2 | 6 9 | (+) 425 | -0.028196 |
|
|||
|
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | 0.035572 |
|
|||
|
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | -0.027704 |
|
|||
|
| 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | -0.023547 |
|
|||
|
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.028910 |
|
|||
|
| 8 3 2 2 | 1 2 1 1 | 7 4 | (+) 651 | -0.022310 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199033
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019642
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 836
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 14
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 8
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6892239419 18.7547374884
|
|||
|
2 0.8119714693 22.0948676184
|
|||
|
3 1.2549061287 34.1477328164
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -105.171918222236286
|
|||
|
@@ 7 2 -105.049170694795919
|
|||
|
@@ 7 3 -104.606236035352296
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7547 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4717 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5283 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2090
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 2 | 4 | | 0.970526 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.039159 |
|
|||
|
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.037021 |
|
|||
|
| 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.036056 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.050842 |
|
|||
|
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.045136 |
|
|||
|
| 7 1 1 1 | 3 5 2 1 | 6 5 | 470 | -0.042280 |
|
|||
|
| 8 1 2 1 | 1 5 1 1 | 7 5 | 471 | -0.033138 |
|
|||
|
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.033549 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9771
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197455
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031801
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0949 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9341 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0659 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8851
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 1 | 14 | | 0.982010 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.036070 |
|
|||
|
| 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.035726 |
|
|||
|
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.040072 |
|
|||
|
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.039838 |
|
|||
|
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.058164 |
|
|||
|
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.038102 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9874
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197923
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028746
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.1477 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8806 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1194 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5730
|
|||
|
|
|||
|
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 | 8 | | 0.979417 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | -0.071577 |
|
|||
|
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | 0.047416 |
|
|||
|
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.053511 |
|
|||
|
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.077240 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196856
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035323
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1657
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 14
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 8
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6314630634 17.1829840315
|
|||
|
2 0.8008432707 21.7920539320
|
|||
|
3 1.2393945515 33.7256413290
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -105.229679100727196
|
|||
|
@@ 7 2 -105.060298893347721
|
|||
|
@@ 7 3 -104.621747612570289
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1830 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3756 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1682 % / 0.4562 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.6154
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 2 | 4 | | 0.970775 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.018758 |
|
|||
|
| 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.017016 |
|
|||
|
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.017583 |
|
|||
|
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.018691 |
|
|||
|
| 7 1 1 1 | 3 5 2 1 | 6 5 | (-) 470 | 0.016005 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9716
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199375
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015804
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7921 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4178 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1451 % / 0.4371 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.0678
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 1 | 14 | | 0.983366 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.017821 |
|
|||
|
| 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.017662 |
|
|||
|
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.019818 |
|
|||
|
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.019764 |
|
|||
|
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.016620 |
|
|||
|
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.019469 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199417
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015260
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.7256 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0355 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2773 % / 0.6872 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1330
|
|||
|
|
|||
|
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 | 8 | | 0.984416 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 1 | 4 5 1 2 | 11 10 | (+) 550 | -0.028196 |
|
|||
|
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | 0.035572 |
|
|||
|
| 7 2 1 2 | 1 1 1 1 | 1 11 | (+) 555 | 0.022310 |
|
|||
|
| 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | -0.023547 |
|
|||
|
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | -0.027704 |
|
|||
|
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.028910 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199033
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019642
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 740
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.220
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.0524227317 28.6378793028
|
|||
|
2 1.0542273124 28.6869844424
|
|||
|
3 1.7501883221 47.6250468727
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -104.808719432414307
|
|||
|
@@ 8 2 -104.806914851685534
|
|||
|
@@ 8 3 -104.110953841978329
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.6379 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1166 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.8834 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2177
|
|||
|
|
|||
|
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 | 6 | | 0.690849 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.690845 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.032915 |
|
|||
|
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.032414 |
|
|||
|
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.027542 |
|
|||
|
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.032916 |
|
|||
|
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.027542 |
|
|||
|
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.032414 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198108
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027447
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.6870 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8100 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.1900 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6830
|
|||
|
|
|||
|
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 | 6 | | 0.691711 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.691708 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.032274 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.032277 |
|
|||
|
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.033356 |
|
|||
|
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.032774 |
|
|||
|
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.033356 |
|
|||
|
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.032774 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9815
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197798
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029597
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 47.6250 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8236 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.1764 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7043
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 1 | 9 | | 0.978492 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.036695 |
|
|||
|
| 5 2 1 3 | 1 1 1 1 | 1 5 | 93 | -0.034234 |
|
|||
|
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.036695 |
|
|||
|
| 1 2 5 3 | 4 1 1 1 | 22 5 | 114 | -0.034234 |
|
|||
|
| 1 2 5 3 | 2 2 1 1 | 20 6 | 135 | -0.040780 |
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.036836 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.036840 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197812
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029505
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1471
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.220
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.0222570670 27.8170298116
|
|||
|
2 1.0517402784 28.6193088047
|
|||
|
3 1.7109300744 46.5567756104
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -104.838885097081103
|
|||
|
@@ 8 2 -104.809401885686000
|
|||
|
@@ 8 3 -104.150212089704240
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.8170 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4316 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1632 % / 0.4052 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.2261
|
|||
|
|
|||
|
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 | 6 | | 0.690255 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.690255 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.015880 |
|
|||
|
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | -0.015082 |
|
|||
|
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.015880 |
|
|||
|
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | -0.015082 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199431
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015079
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.6193 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2785 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1971 % / 0.5244 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.7300
|
|||
|
|
|||
|
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 | 6 | | -0.694683 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.694683 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | 0.005066 |
|
|||
|
| 7 3 3 2 | 1 2 1 1 | 16 4 | (-) 85 | 0.005898 |
|
|||
|
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.004275 |
|
|||
|
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | 0.003662 |
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 22 4 | (-) 91 | 0.004107 |
|
|||
|
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003841 |
|
|||
|
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.004583 |
|
|||
|
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.004157 |
|
|||
|
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.004583 |
|
|||
|
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.003841 |
|
|||
|
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.005066 |
|
|||
|
| 6 2 2 3 | 2 1 1 1 | 14 5 | (-) 106 | -0.005898 |
|
|||
|
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | 0.003514 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | -0.010301 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.003662 |
|
|||
|
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.003514 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | 0.004275 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 20 5 | (-) 112 | -0.004107 |
|
|||
|
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.005142 |
|
|||
|
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.003652 |
|
|||
|
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | -0.003652 |
|
|||
|
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004533 |
|
|||
|
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | -0.003867 |
|
|||
|
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.005724 |
|
|||
|
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | 0.004378 |
|
|||
|
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | 0.008460 |
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.016027 |
|
|||
|
| 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | -0.004737 |
|
|||
|
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | 0.008460 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | (+) 172 | -0.013520 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.012877 |
|
|||
|
| 5 3 2 1 | 6 1 1 1 | 12 1 | (+) 173 | 0.004829 |
|
|||
|
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.007333 |
|
|||
|
| 5 3 2 1 | 3 2 1 1 | 9 2 | (+) 185 | 0.004829 |
|
|||
|
| 5 3 2 1 | 3 2 1 1 | 9 2 | (-) 185 | -0.004120 |
|
|||
|
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | -0.004047 |
|
|||
|
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | 0.003658 |
|
|||
|
| 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.005178 |
|
|||
|
| 6 1 1 3 | 2 4 2 1 | 5 9 | (-) 286 | 0.005370 |
|
|||
|
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | -0.003609 |
|
|||
|
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.004020 |
|
|||
|
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.004435 |
|
|||
|
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | -0.003795 |
|
|||
|
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.011394 |
|
|||
|
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.004077 |
|
|||
|
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003759 |
|
|||
|
| 5 7 2 5 | 5 1 1 1 | 11 11 | (+) 322 | 0.003931 |
|
|||
|
| 5 7 2 5 | 5 1 1 1 | 11 11 | (-) 322 | -0.005370 |
|
|||
|
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.003704 |
|
|||
|
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | -0.004533 |
|
|||
|
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.003867 |
|
|||
|
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | 0.005724 |
|
|||
|
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004378 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.016027 |
|
|||
|
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.004737 |
|
|||
|
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.008460 |
|
|||
|
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.008460 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.012877 |
|
|||
|
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.007333 |
|
|||
|
| 5 2 3 1 | 2 2 1 1 | 9 2 | (-) 380 | 0.004120 |
|
|||
|
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | 0.004047 |
|
|||
|
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003658 |
|
|||
|
| 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | 0.005178 |
|
|||
|
| 5 1 3 2 | 6 2 1 1 | 13 6 | (-) 444 | 0.005370 |
|
|||
|
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.011394 |
|
|||
|
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.004077 |
|
|||
|
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | 0.003759 |
|
|||
|
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.003609 |
|
|||
|
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003795 |
|
|||
|
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | -0.004020 |
|
|||
|
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | 0.004435 |
|
|||
|
| 7 4 1 3 | 2 1 1 1 | 2 10 | (+) 493 | 0.003931 |
|
|||
|
| 7 4 1 3 | 2 1 1 1 | 2 10 | (-) 493 | -0.005370 |
|
|||
|
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | -0.003704 |
|
|||
|
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | -0.012986 |
|
|||
|
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.016523 |
|
|||
|
| 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.003937 |
|
|||
|
| 8 1 1 1 | 1 1 2 2 | 2 6 | (-) 598 | 0.004455 |
|
|||
|
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.013661 |
|
|||
|
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | -0.007484 |
|
|||
|
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.005199 |
|
|||
|
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | 0.004922 |
|
|||
|
| 7 1 2 1 | 2 1 1 2 | 4 6 | (+) 600 | 0.005122 |
|
|||
|
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.006131 |
|
|||
|
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.004418 |
|
|||
|
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.004107 |
|
|||
|
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.004631 |
|
|||
|
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.005341 |
|
|||
|
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.004427 |
|
|||
|
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005957 |
|
|||
|
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | -0.004068 |
|
|||
|
| 6 1 3 1 | 1 5 1 1 | 6 5 | (+) 593 | -0.003835 |
|
|||
|
| 6 1 3 1 | 1 5 1 1 | 6 5 | (-) 593 | 0.005656 |
|
|||
|
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.005066 |
|
|||
|
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.005898 |
|
|||
|
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | -0.004875 |
|
|||
|
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | -0.015589 |
|
|||
|
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.004173 |
|
|||
|
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.014512 |
|
|||
|
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.003533 |
|
|||
|
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.003560 |
|
|||
|
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004922 |
|
|||
|
| 7 2 2 2 | 1 2 1 1 | 3 12 | (+) 653 | 0.003835 |
|
|||
|
| 7 2 2 2 | 1 2 1 1 | 3 12 | (-) 653 | -0.005656 |
|
|||
|
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | 0.005066 |
|
|||
|
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | 0.005898 |
|
|||
|
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | 0.004875 |
|
|||
|
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.012986 |
|
|||
|
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.016523 |
|
|||
|
| 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | 0.003937 |
|
|||
|
| 6 2 3 2 | 3 2 1 1 | 8 12 | (-) 658 | -0.004455 |
|
|||
|
| 8 3 1 3 | 1 1 1 1 | 1 13 | (+) 660 | -0.005122 |
|
|||
|
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | 0.006131 |
|
|||
|
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | 0.004107 |
|
|||
|
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.010301 |
|
|||
|
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.014512 |
|
|||
|
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | -0.003560 |
|
|||
|
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.015589 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | -0.004173 |
|
|||
|
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.013661 |
|
|||
|
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.007484 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | -0.004418 |
|
|||
|
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.004631 |
|
|||
|
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.005341 |
|
|||
|
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.004427 |
|
|||
|
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.004068 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.005142 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.005199 |
|
|||
|
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | 0.004157 |
|
|||
|
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.003533 |
|
|||
|
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.005957 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9856
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199277
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003398
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 46.5568 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4291 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1291 % / 0.4417 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.1976
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 1 | 9 | | -0.904904 |
|
|||
|
| 6 3 | 2 1 | 7 | | 0.280591 |
|
|||
|
| 7 2 | 2 1 | 4 | | 0.280591 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 2 2 1 1 | 17 4 | (-) 86 | -0.016407 |
|
|||
|
| 5 2 1 3 | 1 1 1 1 | 1 5 | (-) 93 | 0.015294 |
|
|||
|
| 6 2 2 3 | 3 1 1 1 | 15 5 | (-) 107 | -0.016407 |
|
|||
|
| 1 2 5 3 | 4 1 1 1 | 22 5 | (-) 114 | 0.015294 |
|
|||
|
| 1 2 5 3 | 2 2 1 1 | 20 6 | (-) 135 | 0.016376 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199428
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015111
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 20
|
|||
|
Number of t2 amplitudes : 981
|
|||
|
Total number of amplitudes in ccsd : 1001
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -105.8611421640866013
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -105.8734377112977825
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -105.8764207467382761
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -105.8764619911248985
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -105.8764673479872300
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -105.8764666810338184
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -105.8764670430544328
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -105.8764670678607160
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -105.8764670554183311
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -105.8764670550632871
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -105.876467055063
|
|||
|
Final 2-norm of the CC vector function: 5.92523553D-08
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -105.6634351912
|
|||
|
|
|||
|
Total RSTAR energy: -105.8611421641
|
|||
|
|
|||
|
Total CCSD energy: -105.8764670551
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 1001
|
|||
|
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 0.8513651301 23.1668236590
|
|||
|
2 0.9525521187 25.9202616808
|
|||
|
3 1.0641190971 28.9561535971
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -105.025101924930738
|
|||
|
@@ 1 2 -104.923914936404486
|
|||
|
@@ 1 3 -104.812347957936908
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1668 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4487 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5513 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2114
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | 0.959509 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.068617 |
|
|||
|
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.039305 |
|
|||
|
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.066431 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.042025 |
|
|||
|
| 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.039350 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.042025 |
|
|||
|
| 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.039350 |
|
|||
|
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.044035 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9695
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196417
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037690
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.9203 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8924 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1076 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8317
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 6 | | 0.946479 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.072530 |
|
|||
|
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.057450 |
|
|||
|
| 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.059692 |
|
|||
|
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.051461 |
|
|||
|
| 1 6 5 2 | 1 2 1 1 | 19 14 | 605 | -0.043048 |
|
|||
|
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.051461 |
|
|||
|
| 1 7 5 3 | 1 2 1 1 | 19 17 | 608 | -0.043048 |
|
|||
|
| 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.053981 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9591
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195849
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040535
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.9562 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0351 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9649 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9215
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 7 | | 0.966134 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | 0.042389 |
|
|||
|
| 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.055311 |
|
|||
|
| 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.055311 |
|
|||
|
| 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.046335 |
|
|||
|
| 1 6 5 2 | 2 2 1 1 | 20 14 | 624 | -0.041150 |
|
|||
|
| 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.046335 |
|
|||
|
| 1 7 5 3 | 2 2 1 1 | 20 17 | 627 | -0.041150 |
|
|||
|
| 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.051019 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9755
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195995
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039824
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1982
|
|||
|
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 0.7429521754 20.2167570956
|
|||
|
2 0.9255931964 25.1866720899
|
|||
|
3 0.9938411186 27.0437925222
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -105.133514879620307
|
|||
|
@@ 1 2 -104.950873858643391
|
|||
|
@@ 1 3 -104.882625936450765
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.2168 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4881 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1276 % / 0.3843 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.9404
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 6 | | -0.476368 |
|
|||
|
| 5 5 | 1 1 | 15 | | 0.856037 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.020393 |
|
|||
|
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.014915 |
|
|||
|
| 5 5 5 5 | 2 1 1 1 | 16 15 | (-) 135 | 0.015298 |
|
|||
|
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.017343 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9803
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199487
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014310
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.1867 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5779 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3157 % / 1.1064 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3257
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 6 | | 0.861969 |
|
|||
|
| 5 5 | 1 1 | 15 | | 0.483088 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.048207 |
|
|||
|
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.026233 |
|
|||
|
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.026233 |
|
|||
|
| 1 1 5 5 | 2 1 1 1 | 20 19 | (-) 629 | -0.026272 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9903
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198573
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023851
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.0438 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7721 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3468 % / 0.8811 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9689
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 7 | | 0.966370 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 7 6 | (-) 27 | 0.028485 |
|
|||
|
| 6 2 5 1 | 1 1 1 2 | 11 3 | (+) 268 | 0.024169 |
|
|||
|
| 6 2 5 1 | 1 1 1 2 | 11 3 | (-) 268 | 0.024409 |
|
|||
|
| 7 3 5 1 | 1 1 1 2 | 11 3 | (+) 359 | 0.024169 |
|
|||
|
| 7 3 5 1 | 1 1 1 2 | 11 3 | (-) 359 | 0.024409 |
|
|||
|
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.023729 |
|
|||
|
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.023729 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9686
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198768
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022162
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 844
|
|||
|
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 0.7042938130 19.1648095426
|
|||
|
2 0.8344176877 22.7056602924
|
|||
|
3 1.3085154956 35.6065178952
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -105.172173242051727
|
|||
|
@@ 2 2 -105.042049367334656
|
|||
|
@@ 2 3 -104.567951559474096
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.1648 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5134 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4866 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2613
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.976294 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 4 3 1 1 | 8 17 | 216 | 0.040123 |
|
|||
|
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.041285 |
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.071717 |
|
|||
|
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.046033 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.048460 |
|
|||
|
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.042186 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.055039 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9853
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196483
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037345
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7057 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2634 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7366 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0756
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 3 | | 0.976915 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.049314 |
|
|||
|
| 2 1 1 1 | 2 5 2 1 | 4 5 | 56 | 0.038698 |
|
|||
|
| 1 1 2 1 | 3 4 1 1 | 7 4 | 46 | -0.048519 |
|
|||
|
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.074708 |
|
|||
|
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.038861 |
|
|||
|
| 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.040638 |
|
|||
|
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.045267 |
|
|||
|
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.045331 |
|
|||
|
| 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.040428 |
|
|||
|
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.046769 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9886
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196228
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038661
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.6065 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9276 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0724 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3260
|
|||
|
|
|||
|
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 | 5 | | 0.957511 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.075785 |
|
|||
|
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | -0.087825 |
|
|||
|
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | 0.049888 |
|
|||
|
| 1 5 2 5 | 3 3 1 1 | 7 17 | 215 | -0.057287 |
|
|||
|
| 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.058944 |
|
|||
|
| 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.051365 |
|
|||
|
| 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.061943 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194862
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045044
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1675
|
|||
|
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 0.6044170087 16.4470234456
|
|||
|
2 0.8099494184 22.0398448141
|
|||
|
3 1.2945496069 35.2264867312
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -105.272050046407571
|
|||
|
@@ 2 2 -105.066517636684253
|
|||
|
@@ 2 3 -104.581917448199206
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4470 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3121 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1201 % / 0.5679 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.0152
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.976871 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.016903 |
|
|||
|
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.019033 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.022936 |
|
|||
|
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.020626 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.023679 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9780
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199311
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016588
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0398 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9674 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2164 % / 0.8162 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7902
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 3 | | 0.983876 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.024601 |
|
|||
|
| 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 46 | 0.024145 |
|
|||
|
| 6 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.020465 |
|
|||
|
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.026738 |
|
|||
|
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.024608 |
|
|||
|
| 8 1 3 5 | 1 3 1 1 | 13 21 | (-) 664 | 0.020407 |
|
|||
|
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.024080 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198965
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020323
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.2265 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7009 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1964 % / 1.1027 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7164
|
|||
|
|
|||
|
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 | 5 | | 0.945622 |
|
|||
|
| 6 5 | 2 1 | 12 | | 0.264619 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.040733 |
|
|||
|
| 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | 0.034286 |
|
|||
|
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | -0.024171 |
|
|||
|
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.040230 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198697
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022796
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 844
|
|||
|
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 0.7042938130 19.1648095427
|
|||
|
2 0.8344176878 22.7056602930
|
|||
|
3 1.3085154955 35.6065178936
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -105.172173242046213
|
|||
|
@@ 3 2 -105.042049367311165
|
|||
|
@@ 3 3 -104.567951559531707
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.1648 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5134 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4866 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2613
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.976294 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 3 3 1 1 | 8 17 | 216 | 0.040123 |
|
|||
|
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.041285 |
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.048460 |
|
|||
|
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.042186 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.071717 |
|
|||
|
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.046033 |
|
|||
|
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.055039 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9853
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196483
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037345
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7057 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2634 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7366 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0756
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 3 | | 0.976915 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.049314 |
|
|||
|
| 3 1 1 1 | 2 5 2 1 | 4 5 | 56 | 0.038698 |
|
|||
|
| 1 1 3 1 | 2 4 1 1 | 7 4 | 46 | -0.048519 |
|
|||
|
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.074708 |
|
|||
|
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.038861 |
|
|||
|
| 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.040428 |
|
|||
|
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.045267 |
|
|||
|
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.046769 |
|
|||
|
| 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.040638 |
|
|||
|
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.045331 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9886
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196228
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038661
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.6065 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9276 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0724 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3260
|
|||
|
|
|||
|
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 | 6 | | 0.957511 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | -0.087825 |
|
|||
|
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | 0.049888 |
|
|||
|
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.075785 |
|
|||
|
| 1 5 3 5 | 2 3 1 1 | 7 17 | 215 | -0.057287 |
|
|||
|
| 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.058944 |
|
|||
|
| 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.061943 |
|
|||
|
| 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.051365 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194862
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045044
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1675
|
|||
|
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 0.6044170086 16.4470234452
|
|||
|
2 0.8099494184 22.0398448146
|
|||
|
3 1.2945496068 35.2264867294
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -105.272050046422251
|
|||
|
@@ 3 2 -105.066517636666475
|
|||
|
@@ 3 3 -104.581917448268314
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4470 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3121 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1201 % / 0.5679 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.0152
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.976871 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.016903 |
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.022936 |
|
|||
|
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.020626 |
|
|||
|
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.019033 |
|
|||
|
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.023679 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9780
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199311
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016588
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0398 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9674 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2164 % / 0.8162 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7902
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 3 | | 0.983876 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.024601 |
|
|||
|
| 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 46 | 0.024145 |
|
|||
|
| 7 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.020407 |
|
|||
|
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.026738 |
|
|||
|
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.024080 |
|
|||
|
| 5 1 3 5 | 6 3 1 1 | 13 21 | (-) 664 | 0.020465 |
|
|||
|
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.024608 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198965
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020323
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.2265 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7009 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1964 % / 1.1027 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7164
|
|||
|
|
|||
|
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 | 6 | | 0.945622 |
|
|||
|
| 7 5 | 2 1 | 12 | | 0.264619 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | 0.034286 |
|
|||
|
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | -0.024171 |
|
|||
|
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.040733 |
|
|||
|
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.040230 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198697
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022796
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 748
|
|||
|
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 1.1982999033 32.6073990678
|
|||
|
2 1.2037096779 32.7546065216
|
|||
|
3 1.3394156824 36.4473547516
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -104.678167151749733
|
|||
|
@@ 4 2 -104.672757377197769
|
|||
|
@@ 4 3 -104.537051372627928
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.6074 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5801 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4199 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3142
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.694889 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.694889 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.039387 |
|
|||
|
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.037704 |
|
|||
|
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.037831 |
|
|||
|
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.039474 |
|
|||
|
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | -0.037704 |
|
|||
|
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.039387 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | 0.039474 |
|
|||
|
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.037831 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9888
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196550
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036986
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.7546 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4356 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5644 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2015
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.694388 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.694388 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.038060 |
|
|||
|
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.039867 |
|
|||
|
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | 0.038060 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | -0.039867 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9851
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196403
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037759
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.4474 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5990 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.4010 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0776
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | -0.063388 |
|
|||
|
| 8 5 | 1 1 | 7 | | 0.043487 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.744791 |
|
|||
|
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.583861 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9495
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015478
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199400
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1489
|
|||
|
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 1.1800495668 32.1107821495
|
|||
|
2 1.2057092162 32.8090167286
|
|||
|
3 1.3114528382 35.6864470548
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -104.696417488245885
|
|||
|
@@ 4 2 -104.670757838822013
|
|||
|
@@ 4 3 -104.565014216815001
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.1108 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0119 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1932 % / 0.7949 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0102
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.703494 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.703494 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.020429 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.020429 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9953
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199009
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019881
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.8090 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9024 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2009 % / 0.8966 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4927
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.703212 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.703212 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.008464 |
|
|||
|
| 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | 0.008558 |
|
|||
|
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.005233 |
|
|||
|
| 3 2 1 1 | 1 1 1 2 | 1 3 | (+) 27 | 0.008819 |
|
|||
|
| 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | 0.008558 |
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 29 | 0.004308 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.004807 |
|
|||
|
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | -0.005233 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | -0.004807 |
|
|||
|
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.009861 |
|
|||
|
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.004406 |
|
|||
|
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.009861 |
|
|||
|
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.007972 |
|
|||
|
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.008894 |
|
|||
|
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.014363 |
|
|||
|
| 7 2 5 1 | 2 1 1 1 | 12 1 | (+) 12 | -0.005565 |
|
|||
|
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.010902 |
|
|||
|
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.016309 |
|
|||
|
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.007770 |
|
|||
|
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | -0.004406 |
|
|||
|
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | -0.009861 |
|
|||
|
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | -0.007972 |
|
|||
|
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | -0.009861 |
|
|||
|
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004820 |
|
|||
|
| 1 1 3 2 | 1 3 1 1 | 6 7 | (-) 84 | 0.005079 |
|
|||
|
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | -0.004820 |
|
|||
|
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | 0.004820 |
|
|||
|
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.004820 |
|
|||
|
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.004302 |
|
|||
|
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | -0.012392 |
|
|||
|
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | 0.014444 |
|
|||
|
| 7 1 5 2 | 2 3 1 1 | 12 7 | (-) 90 | -0.004703 |
|
|||
|
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | -0.008894 |
|
|||
|
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | -0.014363 |
|
|||
|
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | -0.016309 |
|
|||
|
| 3 6 1 5 | 1 2 1 1 | 1 12 | (+) 144 | 0.005565 |
|
|||
|
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | 0.010902 |
|
|||
|
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | 0.007770 |
|
|||
|
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.004302 |
|
|||
|
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.012392 |
|
|||
|
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.014444 |
|
|||
|
| 1 6 3 5 | 1 2 1 1 | 6 12 | (-) 149 | -0.004703 |
|
|||
|
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.005778 |
|
|||
|
| 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004406 |
|
|||
|
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.007862 |
|
|||
|
| 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.005141 |
|
|||
|
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.018117 |
|
|||
|
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004493 |
|
|||
|
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005425 |
|
|||
|
| 3 1 2 1 | 2 2 1 1 | 4 2 | (-) 180 | -0.007862 |
|
|||
|
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.014934 |
|
|||
|
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.019419 |
|
|||
|
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004417 |
|
|||
|
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.015856 |
|
|||
|
| 2 1 3 1 | 2 2 1 1 | 6 2 | (-) 182 | 0.007862 |
|
|||
|
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.004428 |
|
|||
|
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.011029 |
|
|||
|
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.012834 |
|
|||
|
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.020396 |
|
|||
|
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.008467 |
|
|||
|
| 8 1 5 1 | 1 2 1 2 | 7 7 | (-) 218 | -0.005234 |
|
|||
|
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | 0.006532 |
|
|||
|
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | -0.010734 |
|
|||
|
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.004428 |
|
|||
|
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | -0.008467 |
|
|||
|
| 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | 0.004406 |
|
|||
|
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | 0.007862 |
|
|||
|
| 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | 0.005141 |
|
|||
|
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.014934 |
|
|||
|
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.019419 |
|
|||
|
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | 0.018117 |
|
|||
|
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | -0.011029 |
|
|||
|
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | -0.004417 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | -0.012834 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | 0.020396 |
|
|||
|
| 2 3 3 3 | 1 1 1 1 | 5 13 | (-) 258 | 0.005234 |
|
|||
|
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.006532 |
|
|||
|
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.010734 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | -0.004493 |
|
|||
|
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | 0.015856 |
|
|||
|
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | 0.005425 |
|
|||
|
| 2 5 3 5 | 1 5 1 1 | 5 19 | (-) 300 | -0.005425 |
|
|||
|
| 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 302 | 0.005425 |
|
|||
|
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.004301 |
|
|||
|
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.005031 |
|
|||
|
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | -0.005358 |
|
|||
|
| 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | 0.004793 |
|
|||
|
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | -0.018462 |
|
|||
|
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | 0.009920 |
|
|||
|
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | -0.004301 |
|
|||
|
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.005031 |
|
|||
|
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005358 |
|
|||
|
| 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004793 |
|
|||
|
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.018462 |
|
|||
|
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.009920 |
|
|||
|
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006844 |
|
|||
|
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | -0.006844 |
|
|||
|
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.007601 |
|
|||
|
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.005551 |
|
|||
|
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.007064 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.004856 |
|
|||
|
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.006089 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.004856 |
|
|||
|
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.007601 |
|
|||
|
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | -0.006089 |
|
|||
|
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.005551 |
|
|||
|
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | -0.007064 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9994
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198899
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004191
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.6864 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0254 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.3570 % / 97.6176 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0159
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.011138 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.011138 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.728753 |
|
|||
|
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.574304 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9280
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003188
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199975
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 936
|
|||
|
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 0.8346482437 22.7119340398
|
|||
|
2 0.9294383470 25.2913039592
|
|||
|
3 1.0148937222 27.6166630082
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -105.041818811350396
|
|||
|
@@ 5 2 -104.947028708080850
|
|||
|
@@ 5 3 -104.861573332823085
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7119 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7443 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2557 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7432
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 19 | | -0.426557 |
|
|||
|
| 5 1 | 1 2 | 7 | | 0.873358 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.091849 |
|
|||
|
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.099591 |
|
|||
|
| 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | -0.047111 |
|
|||
|
| 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.043450 |
|
|||
|
| 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | 0.051015 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9848
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195698
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041259
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.2913 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6219 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3781 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6734
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 19 | | 0.883502 |
|
|||
|
| 5 1 | 1 2 | 7 | | 0.413175 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 2 2 | 1 2 1 1 | 13 12 | 266 | -0.043557 |
|
|||
|
| 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.051798 |
|
|||
|
| 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.051798 |
|
|||
|
| 5 5 1 5 | 4 1 1 1 | 4 15 | 326 | -0.043557 |
|
|||
|
| 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.090960 |
|
|||
|
| 7 5 3 5 | 3 3 1 1 | 18 17 | 386 | -0.051398 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9856
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195573
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041848
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.6167 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6830 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3170 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7079
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 2 1 | 20 | | 0.898910 |
|
|||
|
| 6 2 | 1 1 | 13 | | 0.266333 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.266333 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 5 | 1 3 1 1 | 19 17 | 387 | -0.079696 |
|
|||
|
| 2 6 5 5 | 2 2 1 1 | 15 12 | 640 | 0.069676 |
|
|||
|
| 3 7 5 5 | 2 2 1 1 | 15 12 | 835 | 0.069676 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195635
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041555
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1849
|
|||
|
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 0.7547955614 20.5390320213
|
|||
|
2 0.9163487987 24.9351192307
|
|||
|
3 0.9735588066 26.4918827383
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -105.121671493661765
|
|||
|
@@ 5 2 -104.960118256401657
|
|||
|
@@ 5 3 -104.902908248430009
|
|||
|
|
|||
|
|
|||
|
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 : 99.4658 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0995 % / 0.4347 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6450
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 19 | | -0.590200 |
|
|||
|
| 5 1 | 1 2 | 7 | | 0.773884 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.015993 |
|
|||
|
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.016127 |
|
|||
|
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.015803 |
|
|||
|
| 1 1 5 1 | 3 1 1 2 | 21 6 | (-) 136 | -0.014851 |
|
|||
|
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.014673 |
|
|||
|
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.014673 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9740
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199465
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014618
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.9351 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5542 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3016 % / 1.1443 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2562
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 19 | | 0.793679 |
|
|||
|
| 5 1 | 1 2 | 7 | | 0.593346 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.030963 |
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.024675 |
|
|||
|
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.024882 |
|
|||
|
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.024882 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.024675 |
|
|||
|
| 1 5 5 5 | 3 2 1 1 | 21 16 | (-) 366 | 0.033075 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9932
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198549
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024048
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.4919 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0239 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1666 % / 0.8095 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0724
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 2 1 | 20 | | 0.841425 |
|
|||
|
| 6 2 | 1 1 | 13 | | -0.334533 |
|
|||
|
| 7 3 | 1 1 | 16 | | -0.334533 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.020884 |
|
|||
|
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.020884 |
|
|||
|
| 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.020866 |
|
|||
|
| 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.020866 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9662
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199022
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019759
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 836
|
|||
|
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 0.6847303166 18.6324597252
|
|||
|
2 0.8067952614 21.9540158369
|
|||
|
3 1.2462443108 33.9120327600
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -105.191736738465096
|
|||
|
@@ 6 2 -105.069671793655630
|
|||
|
@@ 6 3 -104.630222744287607
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6325 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3568 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6432 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1428
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 2 | 4 | | 0.963497 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.065137 |
|
|||
|
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.043294 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.044642 |
|
|||
|
| 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.039593 |
|
|||
|
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.056611 |
|
|||
|
| 6 1 1 1 | 3 5 2 1 | 6 5 | 365 | -0.056023 |
|
|||
|
| 5 1 2 1 | 1 5 1 1 | 7 5 | 366 | -0.042753 |
|
|||
|
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.044679 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9737
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196323
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038174
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9540 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7352 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2648 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4433
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 1 | 14 | | 0.974092 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.040057 |
|
|||
|
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.046236 |
|
|||
|
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.045780 |
|
|||
|
| 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.040288 |
|
|||
|
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.038433 |
|
|||
|
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.066072 |
|
|||
|
| 6 5 1 5 | 2 5 2 1 | 5 19 | 574 | 0.040076 |
|
|||
|
| 6 5 1 5 | 3 5 2 1 | 6 19 | 575 | 0.037019 |
|
|||
|
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.049928 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9837
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196708
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036137
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.9120 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1166 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8834 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4133
|
|||
|
|
|||
|
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 | 7 | | 0.968865 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.056098 |
|
|||
|
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | -0.081231 |
|
|||
|
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.050058 |
|
|||
|
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.057654 |
|
|||
|
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.095613 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9815
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195055
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044197
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1657
|
|||
|
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 0.6286624708 17.1067760316
|
|||
|
2 0.7963380682 21.6694611356
|
|||
|
3 1.2323061166 33.5327552031
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -105.247804584251540
|
|||
|
@@ 6 2 -105.080128986834666
|
|||
|
@@ 6 3 -104.644160938463770
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1068 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1775 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1657 % / 0.6569 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9807
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 2 | 4 | | 0.969310 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.019227 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.023542 |
|
|||
|
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.020799 |
|
|||
|
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.023093 |
|
|||
|
| 6 1 1 1 | 3 5 2 1 | 6 5 | (-) 365 | 0.021410 |
|
|||
|
| 5 1 2 1 | 1 5 1 1 | 7 5 | (-) 366 | 0.018241 |
|
|||
|
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | -0.019002 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9709
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199176
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018139
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6695 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1483 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1363 % / 0.7154 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7892
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 1 | 14 | | 0.981725 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.020190 |
|
|||
|
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.023502 |
|
|||
|
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.023904 |
|
|||
|
| 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.020273 |
|
|||
|
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021012 |
|
|||
|
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.030173 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9834
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199146
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018458
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.5328 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6354 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2650 % / 1.0996 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5017
|
|||
|
|
|||
|
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 | 7 | | 0.982226 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 1 | 3 4 2 2 | 6 9 | (+) 425 | -0.028049 |
|
|||
|
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | 0.042502 |
|
|||
|
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | -0.026424 |
|
|||
|
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.034055 |
|
|||
|
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.034874 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9851
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198631
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023364
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 836
|
|||
|
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 0.6847303166 18.6324597255
|
|||
|
2 0.8067952614 21.9540158372
|
|||
|
3 1.2462443107 33.9120327586
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -105.191736738451368
|
|||
|
@@ 7 2 -105.069671793646080
|
|||
|
@@ 7 3 -104.630222744340386
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6325 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3568 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6432 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1428
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 2 | 4 | | 0.963497 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.044642 |
|
|||
|
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.043294 |
|
|||
|
| 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.039593 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.065137 |
|
|||
|
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.056611 |
|
|||
|
| 7 1 1 1 | 3 5 2 1 | 6 5 | 470 | -0.056023 |
|
|||
|
| 8 1 2 1 | 1 5 1 1 | 7 5 | 471 | -0.042753 |
|
|||
|
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.044679 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9737
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196323
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038174
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9540 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7352 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2648 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4433
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 1 | 14 | | 0.974092 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.040288 |
|
|||
|
| 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.040057 |
|
|||
|
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.045780 |
|
|||
|
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.046236 |
|
|||
|
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.038433 |
|
|||
|
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.066072 |
|
|||
|
| 7 5 1 5 | 2 5 2 1 | 5 19 | 679 | 0.040076 |
|
|||
|
| 7 5 1 5 | 3 5 2 1 | 6 19 | 680 | 0.037019 |
|
|||
|
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.049928 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9837
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196708
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036137
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.9120 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1166 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8834 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4133
|
|||
|
|
|||
|
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 | 8 | | 0.968865 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.056098 |
|
|||
|
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | -0.081231 |
|
|||
|
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.057654 |
|
|||
|
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.050058 |
|
|||
|
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.095613 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9815
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195055
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044197
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1657
|
|||
|
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 0.6286624708 17.1067760313
|
|||
|
2 0.7963380682 21.6694611359
|
|||
|
3 1.2323061165 33.5327552012
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -105.247804584265097
|
|||
|
@@ 7 2 -105.080128986824761
|
|||
|
@@ 7 3 -104.644160938532664
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1068 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1775 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1657 % / 0.6569 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9807
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 2 | 4 | | 0.969310 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.023542 |
|
|||
|
| 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.019227 |
|
|||
|
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.020799 |
|
|||
|
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.023093 |
|
|||
|
| 7 1 1 1 | 3 5 2 1 | 6 5 | (-) 470 | 0.021410 |
|
|||
|
| 8 1 2 1 | 1 5 1 1 | 7 5 | (-) 471 | 0.018241 |
|
|||
|
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | -0.019002 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9709
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199176
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018139
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6695 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1483 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1363 % / 0.7154 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7892
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 1 | 14 | | 0.981725 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.020273 |
|
|||
|
| 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.020190 |
|
|||
|
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.023904 |
|
|||
|
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.023502 |
|
|||
|
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021012 |
|
|||
|
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.030173 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9834
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199146
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018458
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.5328 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6354 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2650 % / 1.0996 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5017
|
|||
|
|
|||
|
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 | 8 | | 0.982226 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 1 | 4 5 1 2 | 11 10 | (+) 550 | -0.028049 |
|
|||
|
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | 0.042502 |
|
|||
|
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.034055 |
|
|||
|
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | -0.026424 |
|
|||
|
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.034874 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9851
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198631
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023364
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 740
|
|||
|
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 1.0468263830 28.4855949090
|
|||
|
2 1.0487884807 28.5389863023
|
|||
|
3 1.4478856375 39.3989723736
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -104.829640672061089
|
|||
|
@@ 8 2 -104.827678574399442
|
|||
|
@@ 8 3 -104.428581417580915
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.4856 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2751 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7249 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0839
|
|||
|
|
|||
|
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 | 6 | | 0.686157 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.686157 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.065030 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.065030 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9747
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196240
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038600
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.5390 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4655 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5345 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2013
|
|||
|
|
|||
|
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 | 6 | | 0.688607 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.688607 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.037716 |
|
|||
|
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.033631 |
|
|||
|
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.032785 |
|
|||
|
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.037716 |
|
|||
|
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.032785 |
|
|||
|
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.033631 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197449
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031840
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.3990 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0084 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9916 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0092
|
|||
|
|
|||
|
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 | 6 | | 0.006490 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.006490 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.272803 |
|
|||
|
| 5 3 2 1 | 6 1 1 2 | 12 3 | 203 | 0.393820 |
|
|||
|
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.490785 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.272803 |
|
|||
|
| 5 2 3 1 | 5 1 1 2 | 12 3 | 398 | -0.393820 |
|
|||
|
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.490785 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
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: 1471
|
|||
|
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 1.0190589249 27.7300039378
|
|||
|
2 1.0433852272 28.3919562971
|
|||
|
3 1.3338533414 36.2959957513
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -104.857408130170668
|
|||
|
@@ 8 2 -104.833081827835585
|
|||
|
@@ 8 3 -104.542613713709898
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.7300 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2811 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1593 % / 0.5596 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.7517
|
|||
|
|
|||
|
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 | 6 | | 0.689730 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.689730 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.018594 |
|
|||
|
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.018594 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199280
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016957
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.3920 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8345 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2036 % / 0.9619 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2087
|
|||
|
|
|||
|
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 | 6 | | -0.692856 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.692856 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.034812 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.034812 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9811
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198831
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021592
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.2960 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.6354 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5711 % / 96.7935 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1645
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 1 | 9 | | 0.142066 |
|
|||
|
| 8 1 | 1 2 | 2 | | -0.078085 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.655869 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.655869 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9416
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.032468
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197347
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 20
|
|||
|
Number of t2 amplitudes : 981
|
|||
|
Total number of amplitudes in ccsd : 1001
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -105.8764670550632871
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -105.8798439704957843
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -105.8799990298626454
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -105.8800555159536572
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -105.8800571835447926
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -105.8800567179063705
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -105.8800567198698985
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -105.880056719870
|
|||
|
Final 2-norm of the CC vector function: 2.71380022D-06
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -105.6634351912
|
|||
|
|
|||
|
Total RSTAR energy: -105.8764670551
|
|||
|
|
|||
|
Total CC3 energy: -105.8800567199
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 1001
|
|||
|
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= 1.064119
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8522738721 23.1915517864
|
|||
|
2 0.9529713370 25.9316691914
|
|||
|
3 1.0641817621 28.9578587969
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -105.027782847750572
|
|||
|
@@ 1 2 -104.927085382897715
|
|||
|
@@ 1 3 -104.815874957799238
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1916 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9769 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0231 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8843
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | 0.956757 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.072804 |
|
|||
|
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.041793 |
|
|||
|
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.073009 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.047242 |
|
|||
|
| 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.041468 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.047242 |
|
|||
|
| 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.041468 |
|
|||
|
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.047000 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9684
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195936
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040116
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.9317 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1869 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8131 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4471
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 6 | | 0.942755 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.078472 |
|
|||
|
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.062928 |
|
|||
|
| 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.063488 |
|
|||
|
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.057402 |
|
|||
|
| 1 6 5 2 | 1 2 1 1 | 19 14 | 605 | -0.045314 |
|
|||
|
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.057402 |
|
|||
|
| 1 7 5 3 | 1 2 1 1 | 19 17 | 608 | -0.045314 |
|
|||
|
| 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.058010 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9576
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195128
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043878
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.9579 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3025 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6975 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5042
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 7 | | 0.963046 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | 0.046140 |
|
|||
|
| 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.064197 |
|
|||
|
| 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.064197 |
|
|||
|
| 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.051484 |
|
|||
|
| 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.051484 |
|
|||
|
| 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.055067 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195246
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043348
|
|||
|
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= 1.064182
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.852274 23.191553
|
|||
|
2 0.952971 25.931670
|
|||
|
3 1.064182 28.957860
|
|||
|
|
|||
|
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 -104.815874911178625
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1916 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9769 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0231 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8843
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | 0.956757 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.072804 |
|
|||
|
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.041793 |
|
|||
|
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.073009 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.047242 |
|
|||
|
| 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.041468 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.047242 |
|
|||
|
| 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.041468 |
|
|||
|
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.047000 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9684
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195936
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040116
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.9317 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1869 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8131 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4471
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 6 | | 0.942755 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.078472 |
|
|||
|
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.062928 |
|
|||
|
| 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.063488 |
|
|||
|
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.057402 |
|
|||
|
| 1 6 5 2 | 1 2 1 1 | 19 14 | 605 | -0.045314 |
|
|||
|
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.057402 |
|
|||
|
| 1 7 5 3 | 1 2 1 1 | 19 17 | 608 | -0.045314 |
|
|||
|
| 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.058010 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9576
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195128
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043878
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.9579 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3025 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6975 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5042
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 7 | | 0.963046 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | 0.046140 |
|
|||
|
| 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.064197 |
|
|||
|
| 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.064197 |
|
|||
|
| 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.051484 |
|
|||
|
| 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.051484 |
|
|||
|
| 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.055067 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195246
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043348
|
|||
|
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= 0.952971
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.852229 23.190342
|
|||
|
2 0.952968 25.931567
|
|||
|
|
|||
|
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 -104.927089135486611
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1903 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9923 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0077 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8940
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | 0.956812 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.072658 |
|
|||
|
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.041708 |
|
|||
|
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.072774 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.047067 |
|
|||
|
| 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.041411 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.047067 |
|
|||
|
| 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.041411 |
|
|||
|
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.046903 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9684
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195951
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040039
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.9316 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2097 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7903 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4582
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 6 | | 0.942862 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.078257 |
|
|||
|
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.062711 |
|
|||
|
| 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.063357 |
|
|||
|
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.057230 |
|
|||
|
| 1 6 5 2 | 1 2 1 1 | 19 14 | 605 | -0.045267 |
|
|||
|
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.057230 |
|
|||
|
| 1 7 5 3 | 1 2 1 1 | 19 17 | 608 | -0.045267 |
|
|||
|
| 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.057889 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9576
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195151
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043774
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.852229
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.852193 23.189361
|
|||
|
|
|||
|
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 -105.027863345157357
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1894 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0053 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9947 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9024
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | 0.956887 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.072526 |
|
|||
|
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.041640 |
|
|||
|
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.072569 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.046923 |
|
|||
|
| 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.041366 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.046923 |
|
|||
|
| 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.041366 |
|
|||
|
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.046824 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9685
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195965
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039973
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1982
|
|||
|
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= 0.993841
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7445195823 20.2594084048
|
|||
|
2 0.9264360229 25.2096065638
|
|||
|
3 0.9946875430 27.0668249028
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -105.135537137607827
|
|||
|
@@ 1 2 -104.953620697018295
|
|||
|
@@ 1 3 -104.885369176821314
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.2594 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4313 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1461 % / 0.4226 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.2223
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 6 | | -0.476608 |
|
|||
|
| 5 5 | 1 1 | 15 | | 0.855336 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.022309 |
|
|||
|
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.016127 |
|
|||
|
| 5 5 5 5 | 2 1 1 1 | 16 15 | (-) 135 | 0.015601 |
|
|||
|
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.018606 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199430
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015083
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.2096 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2903 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3785 % / 1.3311 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5823
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 6 | | 0.858370 |
|
|||
|
| 5 5 | 1 1 | 15 | | 0.485667 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.053742 |
|
|||
|
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.029392 |
|
|||
|
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.029392 |
|
|||
|
| 1 1 5 5 | 2 1 1 1 | 20 19 | (-) 629 | -0.028438 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198283
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026151
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.0668 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5436 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4203 % / 1.0362 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2256
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 7 | | 0.964384 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 7 6 | (-) 27 | 0.031244 |
|
|||
|
| 6 2 5 1 | 1 1 1 2 | 11 3 | (+) 268 | 0.027888 |
|
|||
|
| 6 2 5 1 | 1 1 1 2 | 11 3 | (-) 268 | 0.028019 |
|
|||
|
| 7 3 5 1 | 1 1 1 2 | 11 3 | (+) 359 | 0.027888 |
|
|||
|
| 7 3 5 1 | 1 1 1 2 | 11 3 | (-) 359 | 0.028019 |
|
|||
|
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.026092 |
|
|||
|
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.026092 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9672
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198538
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024137
|
|||
|
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= 0.994688
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.744520 20.259427
|
|||
|
2 0.926438 25.209649
|
|||
|
3 0.994689 27.066857
|
|||
|
|
|||
|
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 -104.885368013399500
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.2594 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4313 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1461 % / 0.4226 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.2223
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 6 | | -0.476608 |
|
|||
|
| 5 5 | 1 1 | 15 | | 0.855335 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.022309 |
|
|||
|
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.016127 |
|
|||
|
| 5 5 5 5 | 2 1 1 1 | 16 15 | (-) 135 | 0.015601 |
|
|||
|
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.018606 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199430
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015083
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.2096 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2903 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3785 % / 1.3311 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5823
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 6 | | 0.858369 |
|
|||
|
| 5 5 | 1 1 | 15 | | 0.485669 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.053742 |
|
|||
|
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.029392 |
|
|||
|
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.029392 |
|
|||
|
| 1 1 5 5 | 2 1 1 1 | 20 19 | (-) 629 | -0.028438 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198283
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026151
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.0669 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5436 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4203 % / 1.0362 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2256
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 7 | | 0.964384 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 7 6 | (-) 27 | 0.031244 |
|
|||
|
| 6 2 5 1 | 1 1 1 2 | 11 3 | (+) 268 | 0.027888 |
|
|||
|
| 6 2 5 1 | 1 1 1 2 | 11 3 | (-) 268 | 0.028019 |
|
|||
|
| 7 3 5 1 | 1 1 1 2 | 11 3 | (+) 359 | 0.027888 |
|
|||
|
| 7 3 5 1 | 1 1 1 2 | 11 3 | (-) 359 | 0.028019 |
|
|||
|
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.026092 |
|
|||
|
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.026092 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9672
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198538
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024137
|
|||
|
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= 0.926438
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.744490 20.258610
|
|||
|
2 0.926433 25.209534
|
|||
|
|
|||
|
Converged root to diff. 0.000004 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -104.953623379083098
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.2586 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4323 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1457 % / 0.4220 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.2339
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 6 | | -0.476625 |
|
|||
|
| 5 5 | 1 1 | 15 | | 0.855336 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.022277 |
|
|||
|
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.016103 |
|
|||
|
| 5 5 5 5 | 2 1 1 1 | 16 15 | (-) 135 | 0.015596 |
|
|||
|
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.018584 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9799
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199431
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015070
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.2095 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2959 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3773 % / 1.3267 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5949
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 6 | | 0.858411 |
|
|||
|
| 5 5 | 1 1 | 15 | | 0.485648 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.053613 |
|
|||
|
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.029335 |
|
|||
|
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.029335 |
|
|||
|
| 1 1 5 5 | 2 1 1 1 | 20 19 | (-) 629 | -0.028394 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198289
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026108
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.744490
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.744419 20.256668
|
|||
|
|
|||
|
Converged root to diff. 0.000071 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -105.135637855776665
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.2567 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4348 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1448 % / 0.4204 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.2641
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 6 | | -0.476582 |
|
|||
|
| 5 5 | 1 1 | 15 | | 0.855389 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.022182 |
|
|||
|
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.016045 |
|
|||
|
| 5 5 5 5 | 2 1 1 1 | 16 15 | (-) 135 | 0.015584 |
|
|||
|
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.018526 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9799
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199434
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015036
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 844
|
|||
|
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= 1.308515
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7053947011 19.1947662302
|
|||
|
2 0.8357279744 22.7413150063
|
|||
|
3 1.3071762740 35.5700758210
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -105.174662018808760
|
|||
|
@@ 2 2 -105.044328745475397
|
|||
|
@@ 2 3 -104.572880445906620
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.1948 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0476 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9524 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9296
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.973853 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 4 3 1 1 | 8 17 | 216 | 0.041327 |
|
|||
|
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.044966 |
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.079506 |
|
|||
|
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.048166 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.054427 |
|
|||
|
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.044374 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.059733 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196008
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039761
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7413 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7002 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2998 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7177
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 3 | | 0.973890 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.054289 |
|
|||
|
| 1 1 2 1 | 3 4 1 1 | 7 4 | 46 | -0.051910 |
|
|||
|
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.081848 |
|
|||
|
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.043089 |
|
|||
|
| 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.042614 |
|
|||
|
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.048736 |
|
|||
|
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.049940 |
|
|||
|
| 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.042192 |
|
|||
|
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.051981 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195653
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041472
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.5701 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.4956 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.5044 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7913
|
|||
|
|
|||
|
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 | 5 | | 0.947486 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.082745 |
|
|||
|
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | -0.095566 |
|
|||
|
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | 0.054118 |
|
|||
|
| 1 5 2 5 | 3 3 1 1 | 7 17 | 215 | -0.085740 |
|
|||
|
| 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.070431 |
|
|||
|
| 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.054469 |
|
|||
|
| 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.077770 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9685
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193386
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051007
|
|||
|
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= 1.307176
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.705394 19.194749
|
|||
|
2 0.835727 22.741287
|
|||
|
3 1.307177 35.570083
|
|||
|
|
|||
|
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 -104.572880179237899
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.1947 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0476 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9524 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9296
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.973853 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 4 3 1 1 | 8 17 | 216 | 0.041327 |
|
|||
|
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.044966 |
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.079506 |
|
|||
|
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.048166 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.054427 |
|
|||
|
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.044374 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.059733 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196008
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039761
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7413 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7002 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2998 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7177
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 3 | | 0.973890 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.054289 |
|
|||
|
| 1 1 2 1 | 3 4 1 1 | 7 4 | 46 | -0.051910 |
|
|||
|
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.081848 |
|
|||
|
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.043089 |
|
|||
|
| 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.042614 |
|
|||
|
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.048736 |
|
|||
|
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.049940 |
|
|||
|
| 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.042192 |
|
|||
|
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.051981 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195653
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041472
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.5701 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.4956 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.5044 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7913
|
|||
|
|
|||
|
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 | 5 | | 0.947486 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.082745 |
|
|||
|
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | -0.095566 |
|
|||
|
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | 0.054118 |
|
|||
|
| 1 5 2 5 | 3 3 1 1 | 7 17 | 215 | -0.085740 |
|
|||
|
| 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.070431 |
|
|||
|
| 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.054469 |
|
|||
|
| 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.077770 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9685
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193386
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051007
|
|||
|
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= 0.835727
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.705282 19.191702
|
|||
|
2 0.835546 22.736373
|
|||
|
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= 0.835546
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.705282 19.191701
|
|||
|
2 0.835546 22.736370
|
|||
|
|
|||
|
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 -105.044510463086681
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.1917 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1059 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8941 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9679
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.974175 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 4 3 1 1 | 8 17 | 216 | 0.041226 |
|
|||
|
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.044497 |
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.078554 |
|
|||
|
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.047994 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.053670 |
|
|||
|
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.044186 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.059135 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196067
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039467
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7364 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7757 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2243 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7616
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 3 | | 0.974309 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.053487 |
|
|||
|
| 1 1 2 1 | 3 4 1 1 | 7 4 | 46 | -0.051331 |
|
|||
|
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.080882 |
|
|||
|
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.042525 |
|
|||
|
| 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.042444 |
|
|||
|
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.048312 |
|
|||
|
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.049385 |
|
|||
|
| 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.042041 |
|
|||
|
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.051347 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9870
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195730
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041106
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.705282
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.705258 19.191048
|
|||
|
|
|||
|
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 -105.174798646700722
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.1910 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1193 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8807 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9768
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.974248 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 4 3 1 1 | 8 17 | 216 | 0.041199 |
|
|||
|
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.044387 |
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.078334 |
|
|||
|
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.047952 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.053500 |
|
|||
|
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.044140 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.058998 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196081
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039399
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1675
|
|||
|
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= 1.294550
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6059673030 16.4892090998
|
|||
|
2 0.8113024738 22.0766633258
|
|||
|
3 1.2935945404 35.2004980508
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -105.274089416901191
|
|||
|
@@ 2 2 -105.068754246041749
|
|||
|
@@ 2 3 -104.586462179466736
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4892 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2315 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1342 % / 0.6344 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.3630
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.976240 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 215 | -0.017814 |
|
|||
|
| 6 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.018473 |
|
|||
|
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.019789 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.025500 |
|
|||
|
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.021605 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.025704 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199230
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017533
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0767 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8052 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2546 % / 0.9402 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0936
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 3 | | 0.983269 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.027212 |
|
|||
|
| 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 46 | 0.026189 |
|
|||
|
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.028515 |
|
|||
|
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.027043 |
|
|||
|
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.026645 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9851
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198802
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021862
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.2005 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3899 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2408 % / 1.3693 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8171
|
|||
|
|
|||
|
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 | 5 | | 0.939823 |
|
|||
|
| 6 5 | 2 1 | 12 | | 0.277336 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.044774 |
|
|||
|
| 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | 0.037588 |
|
|||
|
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | -0.026390 |
|
|||
|
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.050426 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198383
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025378
|
|||
|
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= 1.293595
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.605966 16.489185
|
|||
|
2 0.811301 22.076626
|
|||
|
3 1.293594 35.200472
|
|||
|
|
|||
|
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 -104.586463122911482
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4892 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2315 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1342 % / 0.6344 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.3630
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.976240 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 215 | -0.017814 |
|
|||
|
| 6 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.018473 |
|
|||
|
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.019789 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.025500 |
|
|||
|
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.021605 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.025704 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199230
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017533
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0766 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8052 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2546 % / 0.9402 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0936
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 3 | | 0.983269 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.027212 |
|
|||
|
| 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 46 | 0.026189 |
|
|||
|
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.028515 |
|
|||
|
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.027043 |
|
|||
|
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.026645 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9851
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198802
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021862
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.2005 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3899 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2408 % / 1.3693 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8171
|
|||
|
|
|||
|
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 | 5 | | 0.939823 |
|
|||
|
| 6 5 | 2 1 | 12 | | 0.277336 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.044774 |
|
|||
|
| 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | 0.037588 |
|
|||
|
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | -0.026390 |
|
|||
|
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.050426 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198383
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025378
|
|||
|
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= 0.811301
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.605816 16.485079
|
|||
|
2 0.811152 22.072560
|
|||
|
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= 0.811152
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.605815 16.485076
|
|||
|
2 0.811152 22.072556
|
|||
|
|
|||
|
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 -105.068905205672920
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4851 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2417 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1323 % / 0.6260 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4402
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.976320 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 215 | -0.017573 |
|
|||
|
| 6 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.018254 |
|
|||
|
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.019719 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.025190 |
|
|||
|
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.021523 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.025460 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199240
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017416
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0726 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8272 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2494 % / 0.9234 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1796
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 3 | | 0.983338 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.026783 |
|
|||
|
| 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 46 | 0.025848 |
|
|||
|
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.028289 |
|
|||
|
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.026749 |
|
|||
|
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.026329 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198824
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021659
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.605815
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.605770 16.483840
|
|||
|
|
|||
|
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 -105.274286719477701
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4838 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2454 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1317 % / 0.6229 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4682
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.976356 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 215 | -0.017485 |
|
|||
|
| 6 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.018187 |
|
|||
|
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.019695 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.025076 |
|
|||
|
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.021489 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.025365 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199244
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017374
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 844
|
|||
|
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= 1.308515
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7053947011 19.1947662300
|
|||
|
2 0.8357279744 22.7413150061
|
|||
|
3 1.3071762739 35.5700758196
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -105.174662018816264
|
|||
|
@@ 3 2 -105.044328745483128
|
|||
|
@@ 3 3 -104.572880445956471
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.1948 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0476 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9524 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9296
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.973853 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 3 3 1 1 | 8 17 | 216 | 0.041327 |
|
|||
|
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.044966 |
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.054427 |
|
|||
|
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.044374 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.079506 |
|
|||
|
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.048166 |
|
|||
|
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.059733 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196008
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039761
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7413 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7002 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2998 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7177
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 3 | | 0.973890 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.054289 |
|
|||
|
| 1 1 3 1 | 2 4 1 1 | 7 4 | 46 | -0.051910 |
|
|||
|
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.081848 |
|
|||
|
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.043089 |
|
|||
|
| 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.042192 |
|
|||
|
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.048736 |
|
|||
|
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.051981 |
|
|||
|
| 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.042614 |
|
|||
|
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.049940 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195653
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041472
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.5701 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.4956 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.5044 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7913
|
|||
|
|
|||
|
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 | 6 | | 0.947486 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | -0.095566 |
|
|||
|
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | 0.054118 |
|
|||
|
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.082745 |
|
|||
|
| 1 5 3 5 | 2 3 1 1 | 7 17 | 215 | -0.085740 |
|
|||
|
| 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.070431 |
|
|||
|
| 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.077770 |
|
|||
|
| 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.054469 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9685
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193386
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051007
|
|||
|
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= 1.307176
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.705394 19.194749
|
|||
|
2 0.835727 22.741287
|
|||
|
3 1.307177 35.570083
|
|||
|
|
|||
|
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 -104.572880179287736
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.1947 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0476 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9524 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9296
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.973853 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 3 3 1 1 | 8 17 | 216 | 0.041327 |
|
|||
|
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.044966 |
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.054427 |
|
|||
|
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.044374 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.079506 |
|
|||
|
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.048166 |
|
|||
|
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.059733 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196008
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039761
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7413 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7002 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2998 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7177
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 3 | | 0.973890 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.054289 |
|
|||
|
| 1 1 3 1 | 2 4 1 1 | 7 4 | 46 | -0.051910 |
|
|||
|
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.081848 |
|
|||
|
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.043089 |
|
|||
|
| 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.042192 |
|
|||
|
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.048736 |
|
|||
|
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.051981 |
|
|||
|
| 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.042614 |
|
|||
|
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.049940 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195653
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041472
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.5701 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.4956 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.5044 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7913
|
|||
|
|
|||
|
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 | 6 | | 0.947486 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | -0.095566 |
|
|||
|
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | 0.054118 |
|
|||
|
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.082745 |
|
|||
|
| 1 5 3 5 | 2 3 1 1 | 7 17 | 215 | -0.085740 |
|
|||
|
| 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.070431 |
|
|||
|
| 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.077770 |
|
|||
|
| 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.054469 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9685
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193386
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051007
|
|||
|
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= 0.835727
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.705282 19.191702
|
|||
|
2 0.835546 22.736373
|
|||
|
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= 0.835546
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.705282 19.191701
|
|||
|
2 0.835546 22.736370
|
|||
|
|
|||
|
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 -105.044510463090688
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.1917 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1059 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8941 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9679
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.974175 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 3 3 1 1 | 8 17 | 216 | 0.041226 |
|
|||
|
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.044497 |
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.053670 |
|
|||
|
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.044186 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.078554 |
|
|||
|
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.047994 |
|
|||
|
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.059135 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196067
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039467
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7364 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7757 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2243 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7616
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 3 | | 0.974309 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.053487 |
|
|||
|
| 1 1 3 1 | 2 4 1 1 | 7 4 | 46 | -0.051331 |
|
|||
|
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.080882 |
|
|||
|
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.042525 |
|
|||
|
| 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.042041 |
|
|||
|
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.048312 |
|
|||
|
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.051347 |
|
|||
|
| 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.042444 |
|
|||
|
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.049385 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9870
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195730
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041106
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.705282
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.705258 19.191048
|
|||
|
|
|||
|
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 -105.174798646706108
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.1910 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1193 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8807 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9768
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.974248 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 3 3 1 1 | 8 17 | 216 | 0.041199 |
|
|||
|
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.044387 |
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.053500 |
|
|||
|
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.044140 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.078334 |
|
|||
|
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.047952 |
|
|||
|
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.058998 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196081
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039399
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1675
|
|||
|
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= 1.294550
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6059673030 16.4892090997
|
|||
|
2 0.8113024738 22.0766633257
|
|||
|
3 1.2935945404 35.2004980497
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -105.274089416901546
|
|||
|
@@ 3 2 -105.068754246048115
|
|||
|
@@ 3 3 -104.586462179509496
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4892 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2315 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1342 % / 0.6344 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.3630
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.976240 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 2 3 1 1 | 7 17 | (-) 215 | -0.017814 |
|
|||
|
| 7 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.018473 |
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.025500 |
|
|||
|
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.021605 |
|
|||
|
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.019789 |
|
|||
|
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.025704 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199230
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017533
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0767 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8052 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2546 % / 0.9402 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0936
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 3 | | 0.983269 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.027212 |
|
|||
|
| 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 46 | 0.026189 |
|
|||
|
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.028515 |
|
|||
|
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.026645 |
|
|||
|
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.027043 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9851
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198802
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021862
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.2005 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3899 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2408 % / 1.3693 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8171
|
|||
|
|
|||
|
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 | 6 | | 0.939823 |
|
|||
|
| 7 5 | 2 1 | 12 | | 0.277336 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | 0.037588 |
|
|||
|
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | -0.026390 |
|
|||
|
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.044774 |
|
|||
|
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.050426 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198383
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025378
|
|||
|
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= 1.293595
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.605966 16.489185
|
|||
|
2 0.811301 22.076626
|
|||
|
3 1.293594 35.200472
|
|||
|
|
|||
|
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 -104.586463122954228
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4892 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2315 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1342 % / 0.6344 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.3630
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.976240 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 2 3 1 1 | 7 17 | (-) 215 | -0.017814 |
|
|||
|
| 7 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.018473 |
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.025500 |
|
|||
|
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.021605 |
|
|||
|
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.019789 |
|
|||
|
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.025704 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199230
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017533
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0766 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8052 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2546 % / 0.9402 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0936
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 3 | | 0.983269 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.027212 |
|
|||
|
| 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 46 | 0.026189 |
|
|||
|
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.028515 |
|
|||
|
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.026645 |
|
|||
|
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.027043 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9851
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198802
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021862
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.2005 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3899 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2408 % / 1.3693 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8171
|
|||
|
|
|||
|
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 | 6 | | 0.939823 |
|
|||
|
| 7 5 | 2 1 | 12 | | 0.277336 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | 0.037588 |
|
|||
|
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | -0.026390 |
|
|||
|
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.044774 |
|
|||
|
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.050426 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198383
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025378
|
|||
|
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= 0.811301
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.605816 16.485079
|
|||
|
2 0.811152 22.072560
|
|||
|
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= 0.811152
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.605815 16.485076
|
|||
|
2 0.811152 22.072556
|
|||
|
|
|||
|
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 -105.068905205676799
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4851 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2417 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1323 % / 0.6260 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4402
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.976320 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 2 3 1 1 | 7 17 | (-) 215 | -0.017573 |
|
|||
|
| 7 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.018254 |
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.025190 |
|
|||
|
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.021523 |
|
|||
|
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.019719 |
|
|||
|
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.025460 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199240
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017416
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0726 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8272 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2494 % / 0.9234 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1796
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 3 | | 0.983338 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.026783 |
|
|||
|
| 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 46 | 0.025848 |
|
|||
|
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.028289 |
|
|||
|
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.026329 |
|
|||
|
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.026749 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198824
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021659
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.605815
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.605770 16.483840
|
|||
|
|
|||
|
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 -105.274286719479363
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4838 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2454 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1317 % / 0.6229 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4682
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.976356 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 2 3 1 1 | 7 17 | (-) 215 | -0.017485 |
|
|||
|
| 7 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.018187 |
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.025076 |
|
|||
|
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.021489 |
|
|||
|
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.019695 |
|
|||
|
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.025365 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199244
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017374
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 748
|
|||
|
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= 1.339416
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.1980332102 32.6001419804
|
|||
|
2 1.2035546514 32.7503880357
|
|||
|
3 1.2677796635 34.4980395177
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -104.682023509621544
|
|||
|
@@ 4 2 -104.676502068515347
|
|||
|
@@ 4 3 -104.612277056348560
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.6001 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9815 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0185 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8872
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.692733 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.692733 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.042154 |
|
|||
|
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.042010 |
|
|||
|
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.040879 |
|
|||
|
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.043683 |
|
|||
|
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | -0.042010 |
|
|||
|
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.042154 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | 0.043683 |
|
|||
|
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.040879 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9869
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195940
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040092
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.7504 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7706 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2294 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7586
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.691989 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.691989 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.042251 |
|
|||
|
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.043979 |
|
|||
|
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | 0.042251 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | -0.043979 |
|
|||
|
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.045349 |
|
|||
|
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.045349 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195725
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041131
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.4980 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4502 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5498 %
|
|||
|
|
|||
|
||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 2 | 2 | | -0.052829 |
|
|||
|
| 8 5 | 1 1 | 7 | | 0.039377 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.739418 |
|
|||
|
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.599903 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9544
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013420
|
|||
|
|
|||
|
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
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.267780
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.198034 32.600160
|
|||
|
2 1.203556 32.750434
|
|||
|
3 1.269228 34.537450
|
|||
|
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= 1.269228
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.198034 32.600171
|
|||
|
2 1.203557 32.750446
|
|||
|
3 1.269199 34.536667
|
|||
|
|
|||
|
Converged root to diff. 0.000029 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -104.610857528607966
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.6002 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9954 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0046 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8960
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.692783 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.692783 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.042087 |
|
|||
|
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.041899 |
|
|||
|
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.040808 |
|
|||
|
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.043574 |
|
|||
|
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | -0.041899 |
|
|||
|
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.042087 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | 0.043574 |
|
|||
|
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.040808 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9870
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195954
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040023
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.7504 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7868 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2132 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7681
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.692048 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.692048 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.042144 |
|
|||
|
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.043871 |
|
|||
|
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | 0.042144 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | -0.043871 |
|
|||
|
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.045129 |
|
|||
|
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.045129 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195742
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041052
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.5367 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4525 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5475 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0674
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | -0.053007 |
|
|||
|
| 8 5 | 1 1 | 7 | | 0.039457 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.739542 |
|
|||
|
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.599430 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9543
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013453
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199547
|
|||
|
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= 1.203557
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.198036 32.600206
|
|||
|
2 1.203558 32.750469
|
|||
|
|
|||
|
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 -104.676499110082219
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.6002 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0074 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9926 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9037
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.692826 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.692826 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.042032 |
|
|||
|
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.041807 |
|
|||
|
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.040752 |
|
|||
|
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.043479 |
|
|||
|
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | -0.041807 |
|
|||
|
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.042032 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | 0.043479 |
|
|||
|
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.040752 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9870
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195967
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039963
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.7505 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8004 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1996 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7762
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.692097 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.692097 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.042050 |
|
|||
|
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.043777 |
|
|||
|
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | 0.042050 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | -0.043777 |
|
|||
|
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.044951 |
|
|||
|
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.044951 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195755
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040986
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.198036
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.198034 32.600164
|
|||
|
|
|||
|
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 -104.682022691950394
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.6002 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0074 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9926 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9037
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.692826 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.692826 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.042032 |
|
|||
|
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.041807 |
|
|||
|
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.040752 |
|
|||
|
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.043479 |
|
|||
|
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | -0.041807 |
|
|||
|
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.042032 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | 0.043479 |
|
|||
|
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.040752 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9870
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195967
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039963
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1489
|
|||
|
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= 1.311453
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.1800962510 32.1120524904
|
|||
|
2 1.2053912709 32.8003649947
|
|||
|
3 1.2398522388 33.7380956342
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -104.699960468880121
|
|||
|
@@ 4 2 -104.674665449011044
|
|||
|
@@ 4 3 -104.640204481047746
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.1121 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8277 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2318 % / 0.9405 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1816
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.702840 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.702840 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.022455 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.022455 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9945
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198824
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021655
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.8004 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6754 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2427 % / 1.0820 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6310
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.702404 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.702404 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | -0.023468 |
|
|||
|
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.023468 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198671
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023018
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.7381 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0755 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.0147 % / 97.9098 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0275
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.019396 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.019396 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.726740 |
|
|||
|
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.593039 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9384
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005495
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199924
|
|||
|
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= 1.239852
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.180090 32.111880
|
|||
|
2 1.205395 32.800461
|
|||
|
3 1.241281 33.776971
|
|||
|
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= 1.241281
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.180091 32.111920
|
|||
|
2 1.205396 32.800501
|
|||
|
3 1.241253 33.776213
|
|||
|
|
|||
|
Converged root to diff. 0.000028 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -104.638803681217539
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.1119 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8320 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2309 % / 0.9371 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1985
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.702856 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.702856 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.022408 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.022408 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9945
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198829
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021615
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.8005 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6810 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2416 % / 1.0774 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6495
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.702424 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.702424 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | -0.023338 |
|
|||
|
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.023338 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198677
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022970
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.7762 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0729 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.0232 % / 97.9039 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0270
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.019053 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.019053 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.726887 |
|
|||
|
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.592416 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9381
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005399
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199927
|
|||
|
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= 1.205396
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.180088 32.111838
|
|||
|
2 1.205399 32.800562
|
|||
|
|
|||
|
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 -104.674658210459157
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.1118 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8337 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2305 % / 0.9357 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2057
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.702862 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.702862 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.022389 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.022389 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9945
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198830
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021599
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.8006 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6831 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2412 % / 1.0757 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6566
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.702432 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.702432 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | -0.023305 |
|
|||
|
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.023305 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198679
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022951
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.180088
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.180086 32.111779
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -104.699970502874748
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.1118 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8354 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2302 % / 0.9344 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2122
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.702868 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.702868 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.022369 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.022369 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9945
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198832
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021583
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 936
|
|||
|
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= 1.014894
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8348184558 22.7165657469
|
|||
|
2 0.9299923787 25.3063799279
|
|||
|
3 1.0151388674 27.6233337480
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -105.045238264048962
|
|||
|
@@ 5 2 -104.950064341217001
|
|||
|
@@ 5 3 -104.864917852444506
|
|||
|
|
|||
|
|
|||
|
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 : 95.2147 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7853 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4606
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 19 | | -0.426093 |
|
|||
|
| 5 1 | 1 2 | 7 | | 0.870700 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.098361 |
|
|||
|
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.107845 |
|
|||
|
| 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | -0.046580 |
|
|||
|
| 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.045032 |
|
|||
|
| 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | 0.052285 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195156
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043751
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.3064 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8116 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1884 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2748
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 19 | | 0.880714 |
|
|||
|
| 5 1 | 1 2 | 7 | | 0.408907 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.047121 |
|
|||
|
| 6 2 2 2 | 1 2 1 1 | 13 12 | 266 | -0.045926 |
|
|||
|
| 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.058091 |
|
|||
|
| 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.058091 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.047121 |
|
|||
|
| 5 5 1 5 | 4 1 1 1 | 4 15 | 326 | -0.045926 |
|
|||
|
| 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.099659 |
|
|||
|
| 7 5 3 5 | 3 3 1 1 | 18 17 | 386 | -0.056041 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9856
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194743
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045556
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.6233 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9646 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0354 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3427
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 2 1 | 20 | | 0.895062 |
|
|||
|
| 6 2 | 1 1 | 13 | | 0.265658 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.265658 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 5 | 1 3 1 1 | 19 17 | 387 | -0.086423 |
|
|||
|
| 2 6 5 5 | 2 2 1 1 | 15 12 | 640 | 0.077944 |
|
|||
|
| 3 7 5 5 | 2 2 1 1 | 15 12 | 835 | 0.077944 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9808
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194900
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044880
|
|||
|
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= 1.015139
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.834819 22.716568
|
|||
|
2 0.929992 25.306383
|
|||
|
3 1.015139 27.623335
|
|||
|
|
|||
|
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 -104.864917824573226
|
|||
|
|
|||
|
|
|||
|
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 : 95.2147 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7853 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4606
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 19 | | -0.426093 |
|
|||
|
| 5 1 | 1 2 | 7 | | 0.870700 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.098361 |
|
|||
|
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.107845 |
|
|||
|
| 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | -0.046580 |
|
|||
|
| 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.045032 |
|
|||
|
| 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | 0.052285 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195156
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043751
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.3064 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8116 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1884 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2748
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 19 | | 0.880713 |
|
|||
|
| 5 1 | 1 2 | 7 | | 0.408908 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.047121 |
|
|||
|
| 6 2 2 2 | 1 2 1 1 | 13 12 | 266 | -0.045926 |
|
|||
|
| 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.058091 |
|
|||
|
| 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.058091 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.047121 |
|
|||
|
| 5 5 1 5 | 4 1 1 1 | 4 15 | 326 | -0.045926 |
|
|||
|
| 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.099659 |
|
|||
|
| 7 5 3 5 | 3 3 1 1 | 18 17 | 386 | -0.056041 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9856
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194743
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045556
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.6233 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9646 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0354 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3427
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 2 1 | 20 | | 0.895062 |
|
|||
|
| 6 2 | 1 1 | 13 | | 0.265658 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.265658 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 5 | 1 3 1 1 | 19 17 | 387 | -0.086423 |
|
|||
|
| 2 6 5 5 | 2 2 1 1 | 15 12 | 640 | 0.077944 |
|
|||
|
| 3 7 5 5 | 2 2 1 1 | 15 12 | 835 | 0.077944 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9808
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194900
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044880
|
|||
|
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= 0.929992
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.834814 22.716451
|
|||
|
2 0.930000 25.306600
|
|||
|
|
|||
|
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 -104.950056271333182
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7165 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2286 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7714 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4675
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 19 | | -0.426123 |
|
|||
|
| 5 1 | 1 2 | 7 | | 0.870765 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.098182 |
|
|||
|
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.107614 |
|
|||
|
| 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | -0.046602 |
|
|||
|
| 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.044997 |
|
|||
|
| 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | 0.052261 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195170
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043687
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.3066 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8315 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1685 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2834
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 19 | | 0.880780 |
|
|||
|
| 5 1 | 1 2 | 7 | | 0.409005 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.046980 |
|
|||
|
| 6 2 2 2 | 1 2 1 1 | 13 12 | 266 | -0.045885 |
|
|||
|
| 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.057943 |
|
|||
|
| 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.057943 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.046980 |
|
|||
|
| 5 5 1 5 | 4 1 1 1 | 4 15 | 326 | -0.045885 |
|
|||
|
| 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.099434 |
|
|||
|
| 7 5 3 5 | 3 3 1 1 | 18 17 | 386 | -0.055923 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9856
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194763
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045469
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.834814
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.834810 22.716340
|
|||
|
|
|||
|
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 -105.045246551207740
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7163 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2432 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7568 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4747
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 19 | | -0.426077 |
|
|||
|
| 5 1 | 1 2 | 7 | | 0.870871 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.097995 |
|
|||
|
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.107371 |
|
|||
|
| 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | -0.046615 |
|
|||
|
| 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.044963 |
|
|||
|
| 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | 0.052231 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195185
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043620
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1849
|
|||
|
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= 0.973559
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7561832346 20.5767925297
|
|||
|
2 0.9174126040 24.9640668476
|
|||
|
3 0.9746725166 26.5221883286
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -105.123873485274373
|
|||
|
@@ 5 2 -104.962644115827999
|
|||
|
@@ 5 3 -104.905384203250193
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.5768 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3947 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1142 % / 0.4911 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.8144
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 19 | | -0.590713 |
|
|||
|
| 5 1 | 1 2 | 7 | | 0.772656 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.018019 |
|
|||
|
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.017437 |
|
|||
|
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.015773 |
|
|||
|
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.015773 |
|
|||
|
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.017821 |
|
|||
|
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.016187 |
|
|||
|
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.016187 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9736
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199394
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015560
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.9641 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2705 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3630 % / 1.3665 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5380
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 19 | | 0.794158 |
|
|||
|
| 5 1 | 1 2 | 7 | | 0.590216 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.034115 |
|
|||
|
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.027977 |
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.028241 |
|
|||
|
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.027926 |
|
|||
|
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.027926 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.028241 |
|
|||
|
| 1 5 5 5 | 3 2 1 1 | 21 16 | (-) 366 | 0.035616 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9927
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198263
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026302
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.5222 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8809 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1896 % / 0.9295 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4001
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 2 1 | 20 | | 0.839574 |
|
|||
|
| 6 2 | 1 1 | 13 | | -0.335700 |
|
|||
|
| 7 3 | 1 1 | 16 | | -0.335700 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.021788 |
|
|||
|
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.021788 |
|
|||
|
| 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.023596 |
|
|||
|
| 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.023596 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9656
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198878
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021157
|
|||
|
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= 0.974673
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.756184 20.576820
|
|||
|
2 0.917415 24.964122
|
|||
|
3 0.974674 26.522217
|
|||
|
|
|||
|
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 -104.905383149174298
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.5768 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3947 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1142 % / 0.4911 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.8145
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 19 | | -0.590716 |
|
|||
|
| 5 1 | 1 2 | 7 | | 0.772654 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.018019 |
|
|||
|
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.017437 |
|
|||
|
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.015773 |
|
|||
|
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.015773 |
|
|||
|
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.017821 |
|
|||
|
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.016187 |
|
|||
|
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.016187 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9736
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199394
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015560
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.9641 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2705 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3630 % / 1.3665 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5380
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 19 | | 0.794157 |
|
|||
|
| 5 1 | 1 2 | 7 | | 0.590219 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.034115 |
|
|||
|
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.027977 |
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.028241 |
|
|||
|
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.027926 |
|
|||
|
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.027926 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.028241 |
|
|||
|
| 1 5 5 5 | 3 2 1 1 | 21 16 | (-) 366 | 0.035616 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9927
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198263
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026302
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.5222 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8809 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1896 % / 0.9295 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 2 1 | 20 | | 0.839574 |
|
|||
|
| 6 2 | 1 1 | 13 | | -0.335700 |
|
|||
|
| 7 3 | 1 1 | 16 | | -0.335700 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.021788 |
|
|||
|
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.021788 |
|
|||
|
| 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.023596 |
|
|||
|
| 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.023596 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9656
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198878
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021157
|
|||
|
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= 0.917415
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.756159 20.576125
|
|||
|
2 0.917408 24.963930
|
|||
|
|
|||
|
Converged root to diff. 0.000007 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -104.962649129510851
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.5761 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3957 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1139 % / 0.4903 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.8252
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 19 | | -0.590687 |
|
|||
|
| 5 1 | 1 2 | 7 | | 0.772689 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.017986 |
|
|||
|
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.017418 |
|
|||
|
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.015750 |
|
|||
|
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.015750 |
|
|||
|
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.017792 |
|
|||
|
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.016164 |
|
|||
|
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.016164 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9736
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199395
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015547
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.9639 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2748 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3619 % / 1.3633 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5474
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 19 | | 0.794169 |
|
|||
|
| 5 1 | 1 2 | 7 | | 0.590237 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.034067 |
|
|||
|
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.027918 |
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.028193 |
|
|||
|
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.027880 |
|
|||
|
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.027880 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.028193 |
|
|||
|
| 1 5 5 5 | 3 2 1 1 | 21 16 | (-) 366 | 0.035590 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9927
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198267
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026270
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.756159
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.756098 20.574482
|
|||
|
|
|||
|
Converged root to diff. 0.000060 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -105.123958401803122
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.5745 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3990 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1132 % / 0.4878 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.8602
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 19 | | -0.590610 |
|
|||
|
| 5 1 | 1 2 | 7 | | 0.772788 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.017876 |
|
|||
|
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.017355 |
|
|||
|
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.015680 |
|
|||
|
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.015680 |
|
|||
|
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.017683 |
|
|||
|
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.016089 |
|
|||
|
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.016089 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9736
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199398
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015505
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 836
|
|||
|
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= 1.246244
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6863071970 18.6753688236
|
|||
|
2 0.8078007776 21.9813773241
|
|||
|
3 1.2453479539 33.8876416480
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -105.193749522870931
|
|||
|
@@ 6 2 -105.072255942280847
|
|||
|
@@ 6 3 -104.634708765995285
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6754 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8028 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1972 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7776
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 2 | 4 | | 0.960804 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.071713 |
|
|||
|
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.045215 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.049856 |
|
|||
|
| 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.041514 |
|
|||
|
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.060620 |
|
|||
|
| 6 1 1 1 | 3 5 2 1 | 6 5 | 365 | -0.062429 |
|
|||
|
| 5 1 2 1 | 1 5 1 1 | 7 5 | 366 | -0.046792 |
|
|||
|
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.050423 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9731
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195758
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040974
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9814 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3108 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6892 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1094
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 1 | 14 | | 0.971811 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.041763 |
|
|||
|
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.051192 |
|
|||
|
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.050301 |
|
|||
|
| 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.042171 |
|
|||
|
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.041911 |
|
|||
|
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.071689 |
|
|||
|
| 6 5 1 5 | 2 5 2 1 | 5 19 | 574 | 0.043055 |
|
|||
|
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.054261 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9822
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196276
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038415
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.8876 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9866 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0134 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9534
|
|||
|
|
|||
|
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 | 7 | | 0.962705 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.067835 |
|
|||
|
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | -0.091336 |
|
|||
|
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.055929 |
|
|||
|
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.072209 |
|
|||
|
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.106775 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9795
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193893
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049045
|
|||
|
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= 1.245348
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.686306 18.675347
|
|||
|
2 0.807801 21.981371
|
|||
|
3 1.245348 33.887633
|
|||
|
|
|||
|
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 -104.634709079984177
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6753 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8028 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1972 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7776
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 2 | 4 | | 0.960804 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.071713 |
|
|||
|
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.045215 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.049856 |
|
|||
|
| 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.041514 |
|
|||
|
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.060620 |
|
|||
|
| 6 1 1 1 | 3 5 2 1 | 6 5 | 365 | -0.062429 |
|
|||
|
| 5 1 2 1 | 1 5 1 1 | 7 5 | 366 | -0.046792 |
|
|||
|
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.050423 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9731
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195758
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040974
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9814 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3108 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6892 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1094
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 1 | 14 | | 0.971811 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.041763 |
|
|||
|
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.051192 |
|
|||
|
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.050301 |
|
|||
|
| 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.042171 |
|
|||
|
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.041911 |
|
|||
|
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.071689 |
|
|||
|
| 6 5 1 5 | 2 5 2 1 | 5 19 | 574 | 0.043055 |
|
|||
|
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.054261 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9822
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196276
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038415
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.8876 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9866 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0134 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9534
|
|||
|
|
|||
|
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 | 7 | | 0.962705 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.067835 |
|
|||
|
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | -0.091336 |
|
|||
|
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.055929 |
|
|||
|
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.072209 |
|
|||
|
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.106775 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9795
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193893
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049045
|
|||
|
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= 0.807801
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.686100 18.669738
|
|||
|
2 0.807767 21.980447
|
|||
|
|
|||
|
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 -105.072290145472138
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6697 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8718 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1282 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8191
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 2 | 4 | | 0.961152 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.070974 |
|
|||
|
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.045066 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.049260 |
|
|||
|
| 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.041363 |
|
|||
|
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.060159 |
|
|||
|
| 6 1 1 1 | 3 5 2 1 | 6 5 | 365 | -0.061510 |
|
|||
|
| 5 1 2 1 | 1 5 1 1 | 7 5 | 366 | -0.046274 |
|
|||
|
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.049564 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9731
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195828
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040636
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9804 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3602 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6398 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1453
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 1 | 14 | | 0.972086 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.041625 |
|
|||
|
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.050628 |
|
|||
|
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.049794 |
|
|||
|
| 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.042017 |
|
|||
|
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.041553 |
|
|||
|
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.071033 |
|
|||
|
| 6 5 1 5 | 2 5 2 1 | 5 19 | 574 | 0.042625 |
|
|||
|
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.053753 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196326
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038156
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.686100
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.686056 18.668522
|
|||
|
|
|||
|
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 -105.194001153793351
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6685 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8879 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1121 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8289
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 2 | 4 | | 0.961235 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.070805 |
|
|||
|
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.045032 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.049126 |
|
|||
|
| 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.041326 |
|
|||
|
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.060046 |
|
|||
|
| 6 1 1 1 | 3 5 2 1 | 6 5 | 365 | -0.061299 |
|
|||
|
| 5 1 2 1 | 1 5 1 1 | 7 5 | 366 | -0.046153 |
|
|||
|
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.049371 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9732
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195845
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040557
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1657
|
|||
|
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= 1.232306
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6301905780 17.1483579433
|
|||
|
2 0.7973886030 21.6980476395
|
|||
|
3 1.2320241752 33.5250831885
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -105.249866141873810
|
|||
|
@@ 6 2 -105.082668116919237
|
|||
|
@@ 6 3 -104.648032544625977
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1484 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0548 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1922 % / 0.7530 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2372
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 2 | 4 | | 0.968386 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.019984 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.026133 |
|
|||
|
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.021765 |
|
|||
|
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024813 |
|
|||
|
| 6 1 1 1 | 3 5 2 1 | 6 5 | (-) 365 | 0.023741 |
|
|||
|
| 5 1 2 1 | 1 5 1 1 | 7 5 | (-) 366 | 0.020000 |
|
|||
|
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | -0.021528 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9702
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199053
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019444
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6980 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0397 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1546 % / 0.8057 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1556
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 1 | 14 | | 0.981526 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.021005 |
|
|||
|
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.025935 |
|
|||
|
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.026184 |
|
|||
|
| 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.021181 |
|
|||
|
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.023179 |
|
|||
|
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.032430 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199037
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019599
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.5251 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3018 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3260 % / 1.3722 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6083
|
|||
|
|
|||
|
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 | 7 | | 0.979992 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 1 | 3 4 2 2 | 6 9 | (+) 425 | -0.032731 |
|
|||
|
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | 0.047750 |
|
|||
|
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | -0.029613 |
|
|||
|
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.044086 |
|
|||
|
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.039506 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198295
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026063
|
|||
|
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= 1.232024
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.630190 17.148347
|
|||
|
2 0.797388 21.698041
|
|||
|
3 1.232024 33.525070
|
|||
|
|
|||
|
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 -104.648033020946556
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1483 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0548 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1922 % / 0.7530 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2372
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 2 | 4 | | 0.968386 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.019984 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.026133 |
|
|||
|
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.021765 |
|
|||
|
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024813 |
|
|||
|
| 6 1 1 1 | 3 5 2 1 | 6 5 | (-) 365 | 0.023741 |
|
|||
|
| 5 1 2 1 | 1 5 1 1 | 7 5 | (-) 366 | 0.020000 |
|
|||
|
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | -0.021528 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9702
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199053
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019444
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6980 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0397 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1546 % / 0.8057 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1556
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 1 | 14 | | 0.981526 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.021005 |
|
|||
|
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.025935 |
|
|||
|
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.026184 |
|
|||
|
| 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.021181 |
|
|||
|
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.023179 |
|
|||
|
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.032430 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199037
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019599
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.5251 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3018 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3260 % / 1.3722 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6083
|
|||
|
|
|||
|
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 | 7 | | 0.979992 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 1 | 3 4 2 2 | 6 9 | (+) 425 | -0.032731 |
|
|||
|
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | 0.047750 |
|
|||
|
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | -0.029613 |
|
|||
|
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.044086 |
|
|||
|
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.039506 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198295
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026063
|
|||
|
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= 0.797388
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.630004 17.143270
|
|||
|
2 0.797344 21.696841
|
|||
|
|
|||
|
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 -105.082712478316338
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1433 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0699 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1889 % / 0.7412 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3207
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 2 | 4 | | 0.968517 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.019925 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.025850 |
|
|||
|
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.021691 |
|
|||
|
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024617 |
|
|||
|
| 6 1 1 1 | 3 5 2 1 | 6 5 | (-) 365 | 0.023414 |
|
|||
|
| 5 1 2 1 | 1 5 1 1 | 7 5 | (-) 366 | 0.019782 |
|
|||
|
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | -0.021156 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9703
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199068
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019288
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6968 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0524 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1524 % / 0.7952 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2239
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 1 | 14 | | 0.981547 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.020942 |
|
|||
|
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.025664 |
|
|||
|
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.025933 |
|
|||
|
| 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.021108 |
|
|||
|
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.022930 |
|
|||
|
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.032162 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199050
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019469
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.630004
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.629948 17.141750
|
|||
|
|
|||
|
Converged root to diff. 0.000056 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -105.250108971984858
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1418 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0747 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1878 % / 0.7375 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3477
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 2 | 4 | | 0.968558 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.019904 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.025762 |
|
|||
|
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.021667 |
|
|||
|
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024558 |
|
|||
|
| 6 1 1 1 | 3 5 2 1 | 6 5 | (-) 365 | 0.023310 |
|
|||
|
| 5 1 2 1 | 1 5 1 1 | 7 5 | (-) 366 | 0.019712 |
|
|||
|
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | -0.021041 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9704
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199073
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019238
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 836
|
|||
|
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= 1.246244
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6863071970 18.6753688238
|
|||
|
2 0.8078007776 21.9813773239
|
|||
|
3 1.2453479538 33.8876416465
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -105.193749522863456
|
|||
|
@@ 7 2 -105.072255942286603
|
|||
|
@@ 7 3 -104.634708766047794
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6754 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8028 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1972 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7776
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 2 | 4 | | 0.960804 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.049856 |
|
|||
|
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.045215 |
|
|||
|
| 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.041514 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.071713 |
|
|||
|
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.060620 |
|
|||
|
| 7 1 1 1 | 3 5 2 1 | 6 5 | 470 | -0.062429 |
|
|||
|
| 8 1 2 1 | 1 5 1 1 | 7 5 | 471 | -0.046792 |
|
|||
|
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.050423 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9731
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195758
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040974
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9814 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3108 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6892 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1094
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 1 | 14 | | 0.971811 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.042171 |
|
|||
|
| 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.041763 |
|
|||
|
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.050301 |
|
|||
|
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.051192 |
|
|||
|
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.041911 |
|
|||
|
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.071689 |
|
|||
|
| 7 5 1 5 | 2 5 2 1 | 5 19 | 679 | 0.043055 |
|
|||
|
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.054261 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9822
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196276
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038415
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.8876 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9866 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0134 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9534
|
|||
|
|
|||
|
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 | 8 | | 0.962705 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.067835 |
|
|||
|
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | -0.091336 |
|
|||
|
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.072209 |
|
|||
|
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.055929 |
|
|||
|
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.106775 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9795
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193893
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049045
|
|||
|
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= 1.245348
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.686306 18.675347
|
|||
|
2 0.807801 21.981371
|
|||
|
3 1.245348 33.887633
|
|||
|
|
|||
|
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 -104.634709080036700
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6753 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8028 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1972 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7776
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 2 | 4 | | 0.960804 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.049856 |
|
|||
|
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.045215 |
|
|||
|
| 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.041514 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.071713 |
|
|||
|
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.060620 |
|
|||
|
| 7 1 1 1 | 3 5 2 1 | 6 5 | 470 | -0.062429 |
|
|||
|
| 8 1 2 1 | 1 5 1 1 | 7 5 | 471 | -0.046792 |
|
|||
|
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.050423 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9731
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195758
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040974
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9814 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3108 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6892 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1094
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 1 | 14 | | 0.971811 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.042171 |
|
|||
|
| 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.041763 |
|
|||
|
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.050301 |
|
|||
|
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.051192 |
|
|||
|
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.041911 |
|
|||
|
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.071689 |
|
|||
|
| 7 5 1 5 | 2 5 2 1 | 5 19 | 679 | 0.043055 |
|
|||
|
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.054261 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9822
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196276
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038415
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.8876 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9866 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0134 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9534
|
|||
|
|
|||
|
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 | 8 | | 0.962705 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.067835 |
|
|||
|
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | -0.091336 |
|
|||
|
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.072209 |
|
|||
|
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.055929 |
|
|||
|
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.106775 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9795
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193893
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049045
|
|||
|
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= 0.807801
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.686100 18.669738
|
|||
|
2 0.807767 21.980447
|
|||
|
|
|||
|
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 -105.072290145476359
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6697 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8718 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1282 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8191
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 2 | 4 | | 0.961152 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.049260 |
|
|||
|
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.045066 |
|
|||
|
| 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.041363 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.070974 |
|
|||
|
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.060159 |
|
|||
|
| 7 1 1 1 | 3 5 2 1 | 6 5 | 470 | -0.061510 |
|
|||
|
| 8 1 2 1 | 1 5 1 1 | 7 5 | 471 | -0.046274 |
|
|||
|
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.049564 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9731
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195828
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040636
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9804 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3602 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6398 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1453
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 1 | 14 | | 0.972086 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.042017 |
|
|||
|
| 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.041625 |
|
|||
|
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.049794 |
|
|||
|
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.050628 |
|
|||
|
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.041553 |
|
|||
|
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.071033 |
|
|||
|
| 7 5 1 5 | 2 5 2 1 | 5 19 | 679 | 0.042625 |
|
|||
|
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.053753 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196326
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038156
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.686100
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.686056 18.668522
|
|||
|
|
|||
|
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 -105.194001153786132
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6685 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8879 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1121 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8289
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 2 | 4 | | 0.961235 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.049126 |
|
|||
|
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.045032 |
|
|||
|
| 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.041326 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.070805 |
|
|||
|
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.060046 |
|
|||
|
| 7 1 1 1 | 3 5 2 1 | 6 5 | 470 | -0.061299 |
|
|||
|
| 8 1 2 1 | 1 5 1 1 | 7 5 | 471 | -0.046153 |
|
|||
|
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.049371 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9732
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195845
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040557
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1657
|
|||
|
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= 1.232306
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6301905780 17.1483579433
|
|||
|
2 0.7973886029 21.6980476395
|
|||
|
3 1.2320241752 33.5250831874
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -105.249866141874151
|
|||
|
@@ 7 2 -105.082668116920942
|
|||
|
@@ 7 3 -104.648032544668084
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1484 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0548 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1922 % / 0.7530 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2372
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 2 | 4 | | 0.968386 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.026133 |
|
|||
|
| 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.019984 |
|
|||
|
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.021765 |
|
|||
|
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024813 |
|
|||
|
| 7 1 1 1 | 3 5 2 1 | 6 5 | (-) 470 | 0.023741 |
|
|||
|
| 8 1 2 1 | 1 5 1 1 | 7 5 | (-) 471 | 0.020000 |
|
|||
|
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | -0.021528 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9702
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199053
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019444
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6980 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0397 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1546 % / 0.8057 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1556
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 1 | 14 | | 0.981526 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.021181 |
|
|||
|
| 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.021005 |
|
|||
|
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.026184 |
|
|||
|
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.025935 |
|
|||
|
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.023179 |
|
|||
|
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.032430 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199037
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019599
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.5251 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3018 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3260 % / 1.3722 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6083
|
|||
|
|
|||
|
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 | 8 | | 0.979992 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 1 | 4 5 1 2 | 11 10 | (+) 550 | -0.032731 |
|
|||
|
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | 0.047750 |
|
|||
|
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.044086 |
|
|||
|
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | -0.029613 |
|
|||
|
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.039506 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198295
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026063
|
|||
|
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= 1.232024
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.630190 17.148347
|
|||
|
2 0.797388 21.698041
|
|||
|
3 1.232024 33.525070
|
|||
|
|
|||
|
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 -104.648033020988649
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1483 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0548 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1922 % / 0.7530 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2372
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 2 | 4 | | 0.968386 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.026133 |
|
|||
|
| 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.019984 |
|
|||
|
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.021765 |
|
|||
|
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024813 |
|
|||
|
| 7 1 1 1 | 3 5 2 1 | 6 5 | (-) 470 | 0.023741 |
|
|||
|
| 8 1 2 1 | 1 5 1 1 | 7 5 | (-) 471 | 0.020000 |
|
|||
|
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | -0.021528 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9702
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199053
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019444
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6980 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0397 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1546 % / 0.8057 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1556
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 1 | 14 | | 0.981526 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.021181 |
|
|||
|
| 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.021005 |
|
|||
|
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.026184 |
|
|||
|
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.025935 |
|
|||
|
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.023179 |
|
|||
|
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.032430 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199037
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019599
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.5251 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3018 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3260 % / 1.3722 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6083
|
|||
|
|
|||
|
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 | 8 | | 0.979992 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 1 | 4 5 1 2 | 11 10 | (+) 550 | -0.032731 |
|
|||
|
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | 0.047750 |
|
|||
|
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.044086 |
|
|||
|
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | -0.029613 |
|
|||
|
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.039506 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198295
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026063
|
|||
|
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= 0.797388
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.630004 17.143270
|
|||
|
2 0.797344 21.696841
|
|||
|
|
|||
|
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 -105.082712478317333
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1433 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0699 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1889 % / 0.7412 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3207
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 2 | 4 | | 0.968517 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.025850 |
|
|||
|
| 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.019925 |
|
|||
|
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.021691 |
|
|||
|
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024617 |
|
|||
|
| 7 1 1 1 | 3 5 2 1 | 6 5 | (-) 470 | 0.023414 |
|
|||
|
| 8 1 2 1 | 1 5 1 1 | 7 5 | (-) 471 | 0.019782 |
|
|||
|
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | -0.021156 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9703
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199068
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019288
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6968 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0524 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1524 % / 0.7952 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2239
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 1 | 14 | | 0.981547 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.021108 |
|
|||
|
| 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.020942 |
|
|||
|
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.025933 |
|
|||
|
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.025664 |
|
|||
|
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.022930 |
|
|||
|
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.032162 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199050
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019469
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.630004
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.629948 17.141750
|
|||
|
|
|||
|
Converged root to diff. 0.000056 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -105.250108971986293
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1418 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0747 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1878 % / 0.7375 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3477
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 2 | 4 | | 0.968558 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.025762 |
|
|||
|
| 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.019904 |
|
|||
|
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.021667 |
|
|||
|
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024558 |
|
|||
|
| 7 1 1 1 | 3 5 2 1 | 6 5 | (-) 470 | 0.023310 |
|
|||
|
| 8 1 2 1 | 1 5 1 1 | 7 5 | (-) 471 | 0.019712 |
|
|||
|
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | -0.021041 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9704
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199073
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019238
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 740
|
|||
|
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= 1.447886
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.0464763598 28.4760702929
|
|||
|
2 1.0496534106 28.5625222427
|
|||
|
3 1.3737201468 37.3808267118
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -104.833580360080390
|
|||
|
@@ 8 2 -104.830403309286623
|
|||
|
@@ 8 3 -104.506336573058775
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.4761 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3795 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6205 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5434
|
|||
|
|
|||
|
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 | 6 | | 0.682850 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.682850 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.079819 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.079819 |
|
|||
|
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.044120 |
|
|||
|
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.044120 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9743
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195325
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042991
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.5625 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0469 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9531 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7326
|
|||
|
|
|||
|
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 | 6 | | 0.687043 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.687043 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.043809 |
|
|||
|
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.038772 |
|
|||
|
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.036895 |
|
|||
|
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.043809 |
|
|||
|
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.036895 |
|
|||
|
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.038772 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197025
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034369
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.3808 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0211 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9789 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0145
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | 0.010227 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.010227 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.340796 |
|
|||
|
| 5 3 2 1 | 6 1 1 2 | 12 3 | 203 | 0.384220 |
|
|||
|
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.456808 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.340796 |
|
|||
|
| 5 2 3 1 | 5 1 1 2 | 12 3 | 398 | -0.384220 |
|
|||
|
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.456808 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9722
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002903
|
|||
|
|
|||
|
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= 1.373720
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.046485 28.476293
|
|||
|
2 1.049616 28.561498
|
|||
|
3 1.375371 37.425747
|
|||
|
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= 1.375371
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.046485 28.476305
|
|||
|
2 1.049617 28.561538
|
|||
|
3 1.375338 37.424852
|
|||
|
|
|||
|
Converged root to diff. 0.000033 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -104.504718681619849
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.4763 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4040 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5960 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5561
|
|||
|
|
|||
|
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 | 6 | | 0.682939 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.682939 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.079403 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.079403 |
|
|||
|
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.043961 |
|
|||
|
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.043961 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9743
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195350
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042877
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.5615 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0569 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9431 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7427
|
|||
|
|
|||
|
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 | 6 | | 0.687084 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.687084 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.043652 |
|
|||
|
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.038633 |
|
|||
|
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.036803 |
|
|||
|
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.043652 |
|
|||
|
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.036803 |
|
|||
|
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.038633 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197035
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034311
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.4249 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0204 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9796 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0143
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | 0.010077 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.010077 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.338483 |
|
|||
|
| 5 3 2 1 | 6 1 1 2 | 12 3 | 203 | 0.384653 |
|
|||
|
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.458050 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.338483 |
|
|||
|
| 5 2 3 1 | 5 1 1 2 | 12 3 | 398 | -0.384653 |
|
|||
|
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.458050 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9720
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002860
|
|||
|
|
|||
|
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= 1.049617
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.046521 28.477293
|
|||
|
2 1.049488 28.558026
|
|||
|
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= 1.049488
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.046521 28.477292
|
|||
|
2 1.049488 28.558024
|
|||
|
|
|||
|
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 -104.830568617417313
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.4773 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4966 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5034 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6050
|
|||
|
|
|||
|
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 | 6 | | 0.683280 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.683280 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.077815 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.077815 |
|
|||
|
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.043375 |
|
|||
|
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.043375 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9745
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195445
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042442
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.5580 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0962 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9038 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7825
|
|||
|
|
|||
|
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 | 6 | | 0.687231 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.687231 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.043045 |
|
|||
|
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.038086 |
|
|||
|
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.036443 |
|
|||
|
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.043045 |
|
|||
|
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.036443 |
|
|||
|
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.038086 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197075
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034081
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.046521
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.046521 28.477276
|
|||
|
|
|||
|
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 -104.833536068841696
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.4773 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4966 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5034 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6050
|
|||
|
|
|||
|
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 | 6 | | 0.683280 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.683280 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.077815 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.077815 |
|
|||
|
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.043375 |
|
|||
|
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.043375 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9745
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195445
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042442
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1471
|
|||
|
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= 1.333853
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.0205013933 27.7692555007
|
|||
|
2 1.0426799663 28.3727651697
|
|||
|
3 1.2601959200 34.2916753591
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -104.859555326538512
|
|||
|
@@ 8 2 -104.837376753619125
|
|||
|
@@ 8 3 -104.619860799864810
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.7693 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1573 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1934 % / 0.6494 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8472
|
|||
|
|
|||
|
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 | 6 | | 0.689208 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.689208 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.021350 |
|
|||
|
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.018815 |
|
|||
|
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.021350 |
|
|||
|
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.018815 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9755
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199155
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018360
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.3728 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5328 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2531 % / 1.2142 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1948
|
|||
|
|
|||
|
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 | 6 | | -0.691676 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.691676 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.043253 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.043253 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9801
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198527
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024226
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.2917 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.8507 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5999 % / 97.5495 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1373
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 1 | 9 | | 0.115022 |
|
|||
|
| 8 1 | 1 2 | 2 | | -0.072331 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.664177 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.664177 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9491
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.027208
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198141
|
|||
|
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= 1.260196
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.020458 27.768079
|
|||
|
2 1.042694 28.373155
|
|||
|
3 1.261731 34.333447
|
|||
|
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= 1.261731
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.020460 27.768138
|
|||
|
2 1.042696 28.373204
|
|||
|
3 1.261700 34.332614
|
|||
|
|
|||
|
Converged root to diff. 0.000031 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -104.618356322122708
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.7681 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1600 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1925 % / 0.6475 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8649
|
|||
|
|
|||
|
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 | 6 | | 0.689226 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.689226 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.021294 |
|
|||
|
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.018770 |
|
|||
|
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.021294 |
|
|||
|
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.018770 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9755
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199158
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018330
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.3732 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5403 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2517 % / 1.2079 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2164
|
|||
|
|
|||
|
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 | 6 | | -0.691708 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.691708 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.043053 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.043053 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9801
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198535
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024163
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.3326 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.8636 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5990 % / 97.5374 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1378
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 1 | 9 | | 0.115523 |
|
|||
|
| 8 1 | 1 2 | 2 | | -0.072443 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.663963 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.663963 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9488
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.027303
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198128
|
|||
|
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= 1.042696
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.020346 27.765022
|
|||
|
2 1.042751 28.374706
|
|||
|
|
|||
|
Converged root to diff. -0.000055 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -104.837305441245263
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.7650 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1682 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1901 % / 0.6417 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9187
|
|||
|
|
|||
|
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 | 6 | | 0.689263 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.689263 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.021103 |
|
|||
|
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.018599 |
|
|||
|
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.021103 |
|
|||
|
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.018599 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199166
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018241
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.3747 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5622 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2483 % / 1.1895 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2796
|
|||
|
|
|||
|
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 | 6 | | -0.691790 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.691790 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.042417 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.042417 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9802
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198557
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023982
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.020346
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.020339 27.764850
|
|||
|
|
|||
|
Converged root to diff. 0.000006 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -104.859717237273429
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.7648 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1689 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1899 % / 0.6412 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9238
|
|||
|
|
|||
|
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 | 6 | | 0.689265 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.689265 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.021087 |
|
|||
|
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.018585 |
|
|||
|
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.021087 |
|
|||
|
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.018585 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199167
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018232
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -105.6634351912
|
|||
|
Total MP2 energy: -105.8605231299
|
|||
|
Total CC2 energy: -105.8611421641
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.8567227 | 23.31261 | 188028.903 | 97.65 |
|
|||
|
| ^1Ag | 2 | 0.9583386 | 26.07772 | 210331.008 | 97.06 |
|
|||
|
| ^1Ag | 3 | 1.0734650 | 29.21047 | 235598.327 | 97.34 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.7442105 | 20.25100 | 163335.330 | 99.65 |
|
|||
|
| ^3Ag | 2 | 0.9282242 | 25.25826 | 203721.654 | 98.84 |
|
|||
|
| ^3Ag | 3 | 1.0012864 | 27.24639 | 219756.965 | 99.18 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.7087379 | 19.28574 | 155549.981 | 97.72 |
|
|||
|
| ^1B3u | 2 | 0.8428749 | 22.93579 | 184989.659 | 97.56 |
|
|||
|
| ^1B3u | 3 | 1.3197712 | 35.91280 | 289656.294 | 97.26 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.6059824 | 16.48962 | 132997.764 | 99.50 |
|
|||
|
| ^3B3u | 2 | 0.8173665 | 22.24167 | 179391.213 | 99.28 |
|
|||
|
| ^3B3u | 3 | 1.3039552 | 35.48243 | 286185.079 | 99.21 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.7087379 | 19.28574 | 155549.981 | 97.72 |
|
|||
|
| ^1B2u | 2 | 0.8428749 | 22.93579 | 184989.659 | 97.56 |
|
|||
|
| ^1B2u | 3 | 1.3197712 | 35.91280 | 289656.294 | 97.26 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.6059824 | 16.48962 | 132997.764 | 99.50 |
|
|||
|
| ^3B2u | 2 | 0.8173665 | 22.24167 | 179391.213 | 99.28 |
|
|||
|
| ^3B2u | 3 | 1.3039552 | 35.48243 | 286185.079 | 99.21 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 1.2087503 | 32.89177 | 265290.027 | 97.93 |
|
|||
|
| ^1B1g | 2 | 1.2158197 | 33.08414 | 266841.568 | 98.01 |
|
|||
|
| ^1B1g | 3 | 1.7514049 | 47.65815 | 384388.946 | 97.74 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 1.1905012 | 32.39519 | 261284.812 | 99.40 |
|
|||
|
| ^3B1g | 2 | 1.2177356 | 33.13627 | 267262.073 | 99.34 |
|
|||
|
| ^3B1g | 3 | 1.7371917 | 47.27139 | 381269.503 | 99.47 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.8413616 | 22.89461 | 184657.531 | 97.30 |
|
|||
|
| ^1B1u | 2 | 0.9316863 | 25.35247 | 204481.496 | 96.87 |
|
|||
|
| ^1B1u | 3 | 1.0220121 | 27.81036 | 224305.720 | 97.44 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.7567977 | 20.59351 | 166097.891 | 99.63 |
|
|||
|
| ^3B1u | 2 | 0.9187886 | 25.00151 | 201650.783 | 98.81 |
|
|||
|
| ^3B1u | 3 | 0.9792042 | 26.64550 | 214910.476 | 99.34 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.6892239 | 18.75474 | 151267.169 | 97.47 |
|
|||
|
| ^1B2g | 2 | 0.8119715 | 22.09487 | 178207.137 | 97.93 |
|
|||
|
| ^1B2g | 3 | 1.2549061 | 34.14773 | 275420.058 | 96.88 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.6314631 | 17.18298 | 138590.122 | 99.38 |
|
|||
|
| ^3B2g | 2 | 0.8008433 | 21.79205 | 175764.780 | 99.42 |
|
|||
|
| ^3B2g | 3 | 1.2393946 | 33.72564 | 272015.660 | 99.04 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.6892239 | 18.75474 | 151267.169 | 97.47 |
|
|||
|
| ^1B3g | 2 | 0.8119715 | 22.09487 | 178207.137 | 97.93 |
|
|||
|
| ^1B3g | 3 | 1.2549061 | 34.14773 | 275420.057 | 96.88 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.6314631 | 17.18298 | 138590.122 | 99.38 |
|
|||
|
| ^3B3g | 2 | 0.8008433 | 21.79205 | 175764.780 | 99.42 |
|
|||
|
| ^3B3g | 3 | 1.2393946 | 33.72564 | 272015.660 | 99.04 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 1.0524227 | 28.63788 | 230980.089 | 98.12 |
|
|||
|
| ^1Au | 2 | 1.0542273 | 28.68698 | 231376.149 | 97.81 |
|
|||
|
| ^1Au | 3 | 1.7501883 | 47.62505 | 384121.933 | 97.82 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 1.0222571 | 27.81703 | 224359.491 | 99.43 |
|
|||
|
| ^3Au | 2 | 1.0517403 | 28.61931 | 230830.308 | 99.28 |
|
|||
|
| ^3Au | 3 | 1.7109301 | 46.55678 | 375505.744 | 99.43 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -105.0044194368
|
|||
|
2 ^1Ag -104.9028035676
|
|||
|
3 ^1Ag -104.7876771902
|
|||
|
1 ^3Ag -105.1169316346
|
|||
|
2 ^3Ag -104.9329180037
|
|||
|
3 ^3Ag -104.8598557490
|
|||
|
1 ^1B3u -105.1524042962
|
|||
|
2 ^1B3u -105.0182672516
|
|||
|
3 ^1B3u -104.5413709680
|
|||
|
1 ^3B3u -105.2551597566
|
|||
|
2 ^3B3u -105.0437756479
|
|||
|
3 ^3B3u -104.5571869872
|
|||
|
1 ^1B2u -105.1524042962
|
|||
|
2 ^1B2u -105.0182672515
|
|||
|
3 ^1B2u -104.5413709681
|
|||
|
1 ^3B2u -105.2551597565
|
|||
|
2 ^3B2u -105.0437756479
|
|||
|
3 ^3B2u -104.5571869873
|
|||
|
1 ^1B1g -104.6523918503
|
|||
|
2 ^1B1g -104.6453225074
|
|||
|
3 ^1B1g -104.1097372442
|
|||
|
1 ^3B1g -104.6706409553
|
|||
|
2 ^3B1g -104.6434065488
|
|||
|
3 ^3B1g -104.1239504710
|
|||
|
1 ^1B1u -105.0197805397
|
|||
|
2 ^1B1u -104.9294559072
|
|||
|
3 ^1B1u -104.8391300956
|
|||
|
1 ^3B1u -105.1043444788
|
|||
|
2 ^3B1u -104.9423535844
|
|||
|
3 ^3B1u -104.8819379792
|
|||
|
1 ^1B2g -105.1719182223
|
|||
|
2 ^1B2g -105.0491706948
|
|||
|
3 ^1B2g -104.6062360352
|
|||
|
1 ^3B2g -105.2296791008
|
|||
|
2 ^3B2g -105.0602988934
|
|||
|
3 ^3B2g -104.6217476124
|
|||
|
1 ^1B3g -105.1719182222
|
|||
|
2 ^1B3g -105.0491706948
|
|||
|
3 ^1B3g -104.6062360354
|
|||
|
1 ^3B3g -105.2296791007
|
|||
|
2 ^3B3g -105.0602988933
|
|||
|
3 ^3B3g -104.6217476126
|
|||
|
1 ^1Au -104.8087194324
|
|||
|
2 ^1Au -104.8069148517
|
|||
|
3 ^1Au -104.1109538420
|
|||
|
1 ^3Au -104.8388850971
|
|||
|
2 ^3Au -104.8094018857
|
|||
|
3 ^3Au -104.1502120897
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -105.6634351912
|
|||
|
Total RSTAR energy: -105.8611421641
|
|||
|
Total CCSD energy: -105.8764670551
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.8513651 | 23.16682 | 186853.046 | 96.45 |
|
|||
|
| ^1Ag | 2 | 0.9525521 | 25.92026 | 209061.023 | 95.89 |
|
|||
|
| ^1Ag | 3 | 1.0641191 | 28.95615 | 233547.144 | 96.04 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.7429522 | 20.21676 | 163059.153 | 99.49 |
|
|||
|
| ^3Ag | 2 | 0.9255932 | 25.18667 | 203144.224 | 98.58 |
|
|||
|
| ^3Ag | 3 | 0.9938411 | 27.04379 | 218122.911 | 98.77 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.7042938 | 19.16481 | 154574.624 | 96.51 |
|
|||
|
| ^1B3u | 2 | 0.8344177 | 22.70566 | 183133.513 | 96.26 |
|
|||
|
| ^1B3u | 3 | 1.3085155 | 35.60652 | 287185.953 | 94.93 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.6044170 | 16.44702 | 132654.199 | 99.31 |
|
|||
|
| ^3B3u | 2 | 0.8099494 | 22.03984 | 177763.348 | 98.97 |
|
|||
|
| ^3B3u | 3 | 1.2945496 | 35.22649 | 284120.795 | 98.70 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.7042938 | 19.16481 | 154574.624 | 96.51 |
|
|||
|
| ^1B2u | 2 | 0.8344177 | 22.70566 | 183133.513 | 96.26 |
|
|||
|
| ^1B2u | 3 | 1.3085155 | 35.60652 | 287185.953 | 94.93 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.6044170 | 16.44702 | 132654.199 | 99.31 |
|
|||
|
| ^3B2u | 2 | 0.8099494 | 22.03984 | 177763.348 | 98.97 |
|
|||
|
| ^3B2u | 3 | 1.2945496 | 35.22649 | 284120.795 | 98.70 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 1.1982999 | 32.60740 | 262996.427 | 96.58 |
|
|||
|
| ^1B1g | 2 | 1.2037097 | 32.75461 | 264183.735 | 96.44 |
|
|||
|
| ^1B1g | 3 | 1.3394157 | 36.44735 | 293967.760 | 0.60 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 1.1800496 | 32.11078 | 258990.941 | 99.01 |
|
|||
|
| ^3B1g | 2 | 1.2057092 | 32.80902 | 264622.583 | 98.90 |
|
|||
|
| ^3B1g | 3 | 1.3114528 | 35.68645 | 287830.626 | 0.03 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.8346482 | 22.71193 | 183184.114 | 95.74 |
|
|||
|
| ^1B1u | 2 | 0.9294383 | 25.29130 | 203988.137 | 95.62 |
|
|||
|
| ^1B1u | 3 | 1.0148937 | 27.61666 | 222743.424 | 95.68 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.7547956 | 20.53903 | 165658.476 | 99.47 |
|
|||
|
| ^3B1u | 2 | 0.9163488 | 24.93512 | 201115.313 | 98.55 |
|
|||
|
| ^3B1u | 3 | 0.9735588 | 26.49188 | 213671.458 | 99.02 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.6847303 | 18.63246 | 150280.932 | 96.36 |
|
|||
|
| ^1B2g | 2 | 0.8067953 | 21.95402 | 177071.091 | 96.74 |
|
|||
|
| ^1B2g | 3 | 1.2462443 | 33.91203 | 273519.008 | 95.12 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.6286625 | 17.10678 | 137975.463 | 99.18 |
|
|||
|
| ^3B2g | 2 | 0.7963381 | 21.66946 | 174776.002 | 99.15 |
|
|||
|
| ^3B2g | 3 | 1.2323061 | 33.53276 | 270459.928 | 98.64 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.6847303 | 18.63246 | 150280.932 | 96.36 |
|
|||
|
| ^1B3g | 2 | 0.8067953 | 21.95402 | 177071.091 | 96.74 |
|
|||
|
| ^1B3g | 3 | 1.2462443 | 33.91203 | 273519.008 | 95.12 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.6286625 | 17.10678 | 137975.463 | 99.18 |
|
|||
|
| ^3B3g | 2 | 0.7963381 | 21.66946 | 174776.002 | 99.15 |
|
|||
|
| ^3B3g | 3 | 1.2323061 | 33.53276 | 270459.928 | 98.64 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 1.0468264 | 28.48559 | 229751.832 | 96.28 |
|
|||
|
| ^1Au | 2 | 1.0487885 | 28.53899 | 230182.463 | 97.47 |
|
|||
|
| ^1Au | 3 | 1.4478856 | 39.39897 | 317774.164 | 0.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 1.0190589 | 27.73000 | 223657.580 | 99.28 |
|
|||
|
| ^3Au | 2 | 1.0433852 | 28.39196 | 228996.586 | 98.83 |
|
|||
|
| ^3Au | 3 | 1.3338533 | 36.29600 | 292746.968 | 2.64 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -105.0251019249
|
|||
|
2 ^1Ag -104.9239149364
|
|||
|
3 ^1Ag -104.8123479579
|
|||
|
1 ^3Ag -105.1335148796
|
|||
|
2 ^3Ag -104.9508738586
|
|||
|
3 ^3Ag -104.8826259365
|
|||
|
1 ^1B3u -105.1721732421
|
|||
|
2 ^1B3u -105.0420493673
|
|||
|
3 ^1B3u -104.5679515595
|
|||
|
1 ^3B3u -105.2720500464
|
|||
|
2 ^3B3u -105.0665176367
|
|||
|
3 ^3B3u -104.5819174482
|
|||
|
1 ^1B2u -105.1721732420
|
|||
|
2 ^1B2u -105.0420493673
|
|||
|
3 ^1B2u -104.5679515595
|
|||
|
1 ^3B2u -105.2720500464
|
|||
|
2 ^3B2u -105.0665176367
|
|||
|
3 ^3B2u -104.5819174483
|
|||
|
1 ^1B1g -104.6781671517
|
|||
|
2 ^1B1g -104.6727573772
|
|||
|
3 ^1B1g -104.5370513726
|
|||
|
1 ^3B1g -104.6964174882
|
|||
|
2 ^3B1g -104.6707578388
|
|||
|
3 ^3B1g -104.5650142168
|
|||
|
1 ^1B1u -105.0418188114
|
|||
|
2 ^1B1u -104.9470287081
|
|||
|
3 ^1B1u -104.8615733328
|
|||
|
1 ^3B1u -105.1216714937
|
|||
|
2 ^3B1u -104.9601182564
|
|||
|
3 ^3B1u -104.9029082484
|
|||
|
1 ^1B2g -105.1917367385
|
|||
|
2 ^1B2g -105.0696717937
|
|||
|
3 ^1B2g -104.6302227443
|
|||
|
1 ^3B2g -105.2478045843
|
|||
|
2 ^3B2g -105.0801289868
|
|||
|
3 ^3B2g -104.6441609385
|
|||
|
1 ^1B3g -105.1917367385
|
|||
|
2 ^1B3g -105.0696717936
|
|||
|
3 ^1B3g -104.6302227443
|
|||
|
1 ^3B3g -105.2478045843
|
|||
|
2 ^3B3g -105.0801289868
|
|||
|
3 ^3B3g -104.6441609385
|
|||
|
1 ^1Au -104.8296406721
|
|||
|
2 ^1Au -104.8276785744
|
|||
|
3 ^1Au -104.4285814176
|
|||
|
1 ^3Au -104.8574081302
|
|||
|
2 ^3Au -104.8330818278
|
|||
|
3 ^3Au -104.5426137137
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -105.6634351912
|
|||
|
Total RSTAR energy: -105.8764670551
|
|||
|
Total CC3 energy: -105.8800567199
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.8521934 | 23.18936 | 187034.825 | 96.01 |
|
|||
|
| ^1Ag | 2 | 0.9529676 | 25.93157 | 209152.207 | 95.21 |
|
|||
|
| ^1Ag | 3 | 1.0641818 | 28.95786 | 233560.908 | 95.30 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.7444189 | 20.25667 | 163381.054 | 99.43 |
|
|||
|
| ^3Ag | 2 | 0.9264333 | 25.20953 | 203328.614 | 98.30 |
|
|||
|
| ^3Ag | 3 | 0.9946887 | 27.06686 | 218308.935 | 98.54 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.7052581 | 19.19105 | 154786.254 | 96.12 |
|
|||
|
| ^1B3u | 2 | 0.8355463 | 22.73637 | 183381.205 | 95.78 |
|
|||
|
| ^1B3u | 3 | 1.3071765 | 35.57008 | 286892.087 | 93.50 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.6057700 | 16.48384 | 132951.146 | 99.25 |
|
|||
|
| ^3B3u | 2 | 0.8111515 | 22.07256 | 178027.178 | 98.83 |
|
|||
|
| ^3B3u | 3 | 1.2935936 | 35.20047 | 283910.975 | 98.39 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.7052581 | 19.19105 | 154786.254 | 96.12 |
|
|||
|
| ^1B2u | 2 | 0.8355463 | 22.73637 | 183381.205 | 95.78 |
|
|||
|
| ^1B2u | 3 | 1.3071765 | 35.57008 | 286892.087 | 93.50 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.6057700 | 16.48384 | 132951.146 | 99.25 |
|
|||
|
| ^3B2u | 2 | 0.8111515 | 22.07256 | 178027.178 | 98.83 |
|
|||
|
| ^3B2u | 3 | 1.2935936 | 35.20047 | 283910.975 | 98.39 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 1.1980340 | 32.60016 | 262938.074 | 96.01 |
|
|||
|
| ^1B1g | 2 | 1.2035576 | 32.75047 | 264150.360 | 95.80 |
|
|||
|
| ^1B1g | 3 | 1.2691992 | 34.53667 | 278557.022 | 0.45 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 1.1800862 | 32.11178 | 258998.985 | 98.84 |
|
|||
|
| ^3B1g | 2 | 1.2053985 | 32.80056 | 264554.391 | 98.68 |
|
|||
|
| ^3B1g | 3 | 1.2412530 | 33.77621 | 272423.551 | 0.07 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.8348102 | 22.71634 | 183219.652 | 95.24 |
|
|||
|
| ^1B1u | 2 | 0.9300004 | 25.30660 | 204111.504 | 94.83 |
|
|||
|
| ^1B1u | 3 | 1.0151389 | 27.62333 | 222797.233 | 94.96 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.7560983 | 20.57448 | 165944.398 | 99.40 |
|
|||
|
| ^3B1u | 2 | 0.9174076 | 24.96393 | 201347.691 | 98.27 |
|
|||
|
| ^3B1u | 3 | 0.9746736 | 26.52222 | 213916.121 | 98.88 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.6860556 | 18.66852 | 150571.791 | 95.89 |
|
|||
|
| ^1B2g | 2 | 0.8077666 | 21.98045 | 177284.270 | 96.36 |
|
|||
|
| ^1B2g | 3 | 1.2453476 | 33.88763 | 273322.212 | 93.99 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.6299477 | 17.14175 | 138257.548 | 99.07 |
|
|||
|
| ^3B2g | 2 | 0.7973442 | 21.69684 | 174996.832 | 99.05 |
|
|||
|
| ^3B2g | 3 | 1.2320237 | 33.52507 | 270397.945 | 98.30 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.6860556 | 18.66852 | 150571.791 | 95.89 |
|
|||
|
| ^1B3g | 2 | 0.8077666 | 21.98045 | 177284.270 | 96.36 |
|
|||
|
| ^1B3g | 3 | 1.2453476 | 33.88763 | 273322.212 | 93.99 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.6299477 | 17.14175 | 138257.548 | 99.07 |
|
|||
|
| ^3B3g | 2 | 0.7973442 | 21.69684 | 174996.832 | 99.05 |
|
|||
|
| ^3B3g | 3 | 1.2320237 | 33.52507 | 270397.945 | 98.30 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 1.0465207 | 28.47728 | 229684.732 | 95.50 |
|
|||
|
| ^1Au | 2 | 1.0494881 | 28.55802 | 230336.012 | 97.10 |
|
|||
|
| ^1Au | 3 | 1.3753380 | 37.42485 | 301851.806 | 0.02 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 1.0203395 | 27.76485 | 223938.630 | 99.17 |
|
|||
|
| ^3Au | 2 | 1.0427513 | 28.37471 | 228857.450 | 98.56 |
|
|||
|
| ^3Au | 3 | 1.2617004 | 34.33261 | 276911.227 | 1.86 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -105.0278633452
|
|||
|
2 ^1Ag -104.9270891355
|
|||
|
3 ^1Ag -104.8158749112
|
|||
|
1 ^3Ag -105.1356378558
|
|||
|
2 ^3Ag -104.9536233791
|
|||
|
3 ^3Ag -104.8853680134
|
|||
|
1 ^1B3u -105.1747986467
|
|||
|
2 ^1B3u -105.0445104631
|
|||
|
3 ^1B3u -104.5728801792
|
|||
|
1 ^3B3u -105.2742867195
|
|||
|
2 ^3B3u -105.0689052057
|
|||
|
3 ^3B3u -104.5864631229
|
|||
|
1 ^1B2u -105.1747986467
|
|||
|
2 ^1B2u -105.0445104631
|
|||
|
3 ^1B2u -104.5728801793
|
|||
|
1 ^3B2u -105.2742867195
|
|||
|
2 ^3B2u -105.0689052057
|
|||
|
3 ^3B2u -104.5864631230
|
|||
|
1 ^1B1g -104.6820226920
|
|||
|
2 ^1B1g -104.6764991101
|
|||
|
3 ^1B1g -104.6108575286
|
|||
|
1 ^3B1g -104.6999705029
|
|||
|
2 ^3B1g -104.6746582105
|
|||
|
3 ^3B1g -104.6388036812
|
|||
|
1 ^1B1u -105.0452465512
|
|||
|
2 ^1B1u -104.9500562713
|
|||
|
3 ^1B1u -104.8649178246
|
|||
|
1 ^3B1u -105.1239584018
|
|||
|
2 ^3B1u -104.9626491295
|
|||
|
3 ^3B1u -104.9053831492
|
|||
|
1 ^1B2g -105.1940011538
|
|||
|
2 ^1B2g -105.0722901455
|
|||
|
3 ^1B2g -104.6347090800
|
|||
|
1 ^3B2g -105.2501089720
|
|||
|
2 ^3B2g -105.0827124783
|
|||
|
3 ^3B2g -104.6480330209
|
|||
|
1 ^1B3g -105.1940011538
|
|||
|
2 ^1B3g -105.0722901455
|
|||
|
3 ^1B3g -104.6347090800
|
|||
|
1 ^3B3g -105.2501089720
|
|||
|
2 ^3B3g -105.0827124783
|
|||
|
3 ^3B3g -104.6480330210
|
|||
|
1 ^1Au -104.8335360688
|
|||
|
2 ^1Au -104.8305686174
|
|||
|
3 ^1Au -104.5047186816
|
|||
|
1 ^3Au -104.8597172373
|
|||
|
2 ^3Au -104.8373054412
|
|||
|
3 ^3Au -104.6183563221
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 911.624 169.112
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 09:02:57 2019
|
|||
|
Host name : nazare077.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 15 minutes 12 seconds
|
|||
|
Total wall time used in DALTON: 2 minutes 49 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 09:02:57 2019
|
|||
|
Host name : nazare077.cluster
|