16328 lines
709 KiB
Plaintext
16328 lines
709 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 08:30:28 2019
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Host name : nazare024.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/TZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icc
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C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
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C++ compiler version | icpc (ICC) 18.0.3 20180410
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Static linking | ON
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVTZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=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-pVTZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 0.55000000 Isotope 1
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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* Character table
|
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|
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| E C2z C2y C2x i Oxy Oxz Oyz
|
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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B2g | 1 -1 1 -1 1 -1 1 -1
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B3g | 1 -1 -1 1 1 -1 -1 1
|
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Au | 1 1 1 1 -1 -1 -1 -1
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* Direct product table
|
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|
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
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B2u | B2u B1g Ag B3u B3g Au B1u B2g
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B1g | B1g B2u B3u Ag Au B3g B2g B1u
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B1u | B1u B2g B3g Au Ag B3u B2u B1g
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B2g | B2g B1u Au B3g B3u Ag B1g B2u
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B3g | B3g Au B1u B2g B2u B1g Ag B3u
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Au | Au B3g B2g B1u B1g B2u B3u Ag
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Isotopic Masses
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---------------
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|
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N _1 14.003074
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N _2 14.003074
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Total mass: 28.006148 amu
|
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Natural abundance: 99.261 %
|
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|
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Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
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Atoms and basis sets
|
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--------------------
|
|||
|
|
|||
|
Number of atom types : 1
|
|||
|
Total number of atoms: 2
|
|||
|
|
|||
|
Basis set used is "cc-pVTZ" from the basis set library.
|
|||
|
|
|||
|
label atoms charge prim cont basis
|
|||
|
----------------------------------------------------------------------
|
|||
|
N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
|||
|
----------------------------------------------------------------------
|
|||
|
total: 2 14.0000 94 70
|
|||
|
----------------------------------------------------------------------
|
|||
|
Cartesian basis used.
|
|||
|
(Note that d, f, ... atomic GTOs are not all normalized.)
|
|||
|
|
|||
|
Threshold for neglecting AO integrals: 1.00D-12
|
|||
|
|
|||
|
|
|||
|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
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: 16 8 8 3 16 8 8 3
|
|||
|
|
|||
|
|
|||
|
Symmetry Ag ( 1)
|
|||
|
|
|||
|
1 N s 1 + 2
|
|||
|
2 N s 3 + 4
|
|||
|
3 N s 5 + 6
|
|||
|
4 N s 7 + 8
|
|||
|
5 N pz 13 - 14
|
|||
|
6 N pz 19 - 20
|
|||
|
7 N pz 25 - 26
|
|||
|
8 N dxx 27 + 28
|
|||
|
9 N dyy 33 + 34
|
|||
|
10 N dzz 37 + 38
|
|||
|
11 N dxx 39 + 40
|
|||
|
12 N dyy 45 + 46
|
|||
|
13 N dzz 49 + 50
|
|||
|
14 N fxxz 55 - 56
|
|||
|
15 N fyyz 65 - 66
|
|||
|
16 N fzzz 69 - 70
|
|||
|
|
|||
|
|
|||
|
Symmetry B3u( 2)
|
|||
|
|
|||
|
17 N px 9 + 10
|
|||
|
18 N px 15 + 16
|
|||
|
19 N px 21 + 22
|
|||
|
20 N dxz 31 - 32
|
|||
|
21 N dxz 43 - 44
|
|||
|
22 N fxxx 51 + 52
|
|||
|
23 N fxyy 57 + 58
|
|||
|
24 N fxzz 61 + 62
|
|||
|
|
|||
|
|
|||
|
Symmetry B2u( 3)
|
|||
|
|
|||
|
25 N py 11 + 12
|
|||
|
26 N py 17 + 18
|
|||
|
27 N py 23 + 24
|
|||
|
28 N dyz 35 - 36
|
|||
|
29 N dyz 47 - 48
|
|||
|
30 N fxxy 53 + 54
|
|||
|
31 N fyyy 63 + 64
|
|||
|
32 N fyzz 67 + 68
|
|||
|
|
|||
|
|
|||
|
Symmetry B1g( 4)
|
|||
|
|
|||
|
33 N dxy 29 + 30
|
|||
|
34 N dxy 41 + 42
|
|||
|
35 N fxyz 59 - 60
|
|||
|
|
|||
|
|
|||
|
Symmetry B1u( 5)
|
|||
|
|
|||
|
36 N s 1 - 2
|
|||
|
37 N s 3 - 4
|
|||
|
38 N s 5 - 6
|
|||
|
39 N s 7 - 8
|
|||
|
40 N pz 13 + 14
|
|||
|
41 N pz 19 + 20
|
|||
|
42 N pz 25 + 26
|
|||
|
43 N dxx 27 - 28
|
|||
|
44 N dyy 33 - 34
|
|||
|
45 N dzz 37 - 38
|
|||
|
46 N dxx 39 - 40
|
|||
|
47 N dyy 45 - 46
|
|||
|
48 N dzz 49 - 50
|
|||
|
49 N fxxz 55 + 56
|
|||
|
50 N fyyz 65 + 66
|
|||
|
51 N fzzz 69 + 70
|
|||
|
|
|||
|
|
|||
|
Symmetry B2g( 6)
|
|||
|
|
|||
|
52 N px 9 - 10
|
|||
|
53 N px 15 - 16
|
|||
|
54 N px 21 - 22
|
|||
|
55 N dxz 31 + 32
|
|||
|
56 N dxz 43 + 44
|
|||
|
57 N fxxx 51 - 52
|
|||
|
58 N fxyy 57 - 58
|
|||
|
59 N fxzz 61 - 62
|
|||
|
|
|||
|
|
|||
|
Symmetry B3g( 7)
|
|||
|
|
|||
|
60 N py 11 - 12
|
|||
|
61 N py 17 - 18
|
|||
|
62 N py 23 - 24
|
|||
|
63 N dyz 35 + 36
|
|||
|
64 N dyz 47 + 48
|
|||
|
65 N fxxy 53 - 54
|
|||
|
66 N fyyy 63 - 64
|
|||
|
67 N fyzz 67 - 68
|
|||
|
|
|||
|
|
|||
|
Symmetry Au ( 8)
|
|||
|
|
|||
|
68 N dxy 29 - 30
|
|||
|
69 N dxy 41 - 42
|
|||
|
70 N fxyz 59 + 60
|
|||
|
|
|||
|
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
|||
|
|
|||
|
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| Starting in Integral Section (HERMIT) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***************************************************************************************
|
|||
|
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
|||
|
***************************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*************************************************************************
|
|||
|
****************** Output from HERMIT input processing ******************
|
|||
|
*************************************************************************
|
|||
|
|
|||
|
|
|||
|
Default print level: 1
|
|||
|
|
|||
|
* Nuclear model: Point charge
|
|||
|
|
|||
|
Calculation of one- and two-electron Hamiltonian integrals.
|
|||
|
|
|||
|
The following one-electron property integrals are calculated as requested:
|
|||
|
- overlap integrals
|
|||
|
- dipole length integrals
|
|||
|
- Geometrical derivatives of overlap integrals
|
|||
|
- Geometrical derivatives of one-electron Hamiltonian integrals
|
|||
|
|
|||
|
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
|
|||
|
|
|||
|
************************************************************************
|
|||
|
************************** Output from HERINT **************************
|
|||
|
************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Nuclear contribution to dipole moments
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
All dipole components are zero by symmetry
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
|
|||
|
HERMIT - Megabytes written: 4.644
|
|||
|
|
|||
|
Time used in TWOINT is 0.36 seconds
|
|||
|
Total CPU time used in HERMIT: 0.37 seconds
|
|||
|
Total wall time used in HERMIT: 0.09 seconds
|
|||
|
|
|||
|
|
|||
|
.----------------------------------.
|
|||
|
| End of Integral Section (HERMIT) |
|
|||
|
`----------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.--------------------------------------------.
|
|||
|
| Starting in Wave Function Section (SIRIUS) |
|
|||
|
`--------------------------------------------'
|
|||
|
|
|||
|
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
|||
|
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
|||
|
|
|||
|
*** Output from Huckel module :
|
|||
|
|
|||
|
Using EWMO model: F
|
|||
|
Using EHT model: T
|
|||
|
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 1
|
|||
|
-16.162949 -1.434231 -0.237312
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 2
|
|||
|
-0.774200
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 3
|
|||
|
-0.774200
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 5
|
|||
|
-15.653242 -0.756197 -0.033669
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 6
|
|||
|
-0.243200
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 7
|
|||
|
-0.243200
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 08:30:28 2019
|
|||
|
Host name : nazare024.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 70 | 16 8 8 3 16 8 8 3
|
|||
|
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 7 | 2 1 1 0 2 0 1 0
|
|||
|
|
|||
|
Maximum number of Fock iterations 0
|
|||
|
Maximum number of DIIS iterations 60
|
|||
|
Maximum number of QC-SCF iterations 60
|
|||
|
Threshold for SCF convergence 1.00D-06
|
|||
|
|
|||
|
|
|||
|
Changes of defaults for CC:
|
|||
|
---------------------------
|
|||
|
|
|||
|
|
|||
|
-Iterative triple excitations included
|
|||
|
-Excitation energies calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***********************************************
|
|||
|
***** DIIS acceleration of SCF iterations *****
|
|||
|
***********************************************
|
|||
|
|
|||
|
C1-DIIS algorithm; max error vectors = 8
|
|||
|
|
|||
|
Automatic occupation of symmetries with 14 electrons.
|
|||
|
|
|||
|
Iter Total energy Error norm Delta(E) SCF occupation
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
|
|||
|
Calculating AOSUPINT
|
|||
|
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
|||
|
Threshold for discarding integrals : 1.00D-12 )
|
|||
|
@ 1 -102.497116435 6.80D+00 -1.02D+02 2 1 1 0 2 0 1 0
|
|||
|
Virial theorem: -V/T = 1.914310
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -105.690842641 3.07D+00 -3.19D+00 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.852098
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -105.914425426 4.00D-01 -2.24D-01 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.887551
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -105.921299556 6.51D-02 -6.87D-03 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.890034
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -105.921658773 1.19D-02 -3.59D-04 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.890592
|
|||
|
@ MULPOP N _1 0.00; N _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -105.921670443 1.39D-03 -1.17D-05 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.890547
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -105.921670611 2.52D-04 -1.68D-07 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.890550
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -105.921670615 2.05D-05 -3.69D-09 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.890548
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -105.921670615 1.43D-06 -4.64D-11 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.890548
|
|||
|
@ MULPOP N _1 0.00; N _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 10 -105.921670615 3.23D-07 -1.71D-13 3 1 1 0 2 0 0 0
|
|||
|
|
|||
|
@ *** DIIS converged in 10 iterations !
|
|||
|
@ Converged SCF energy, gradient: -105.921670614748 3.23D-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 -15.82923076 -1.53608886 -0.63900654 0.43080596 0.51713414
|
|||
|
1.08082039 1.53798242 1.97845942 3.49262225 4.03097972
|
|||
|
4.72743755 5.10949162 6.10744063 8.00718337 11.77205971
|
|||
|
16.04747393
|
|||
|
|
|||
|
2 B3u -1.02939756 0.41891555 1.63129060 2.13686929 3.85705762
|
|||
|
4.42482239 5.19737290 7.29007000
|
|||
|
|
|||
|
3 B2u -1.02939757 0.41891555 1.63129061 2.13686929 3.85705762
|
|||
|
4.42482239 5.19737291 7.29007001
|
|||
|
|
|||
|
4 B1g 1.08082039 4.03097972 5.10949162
|
|||
|
|
|||
|
5 B1u -15.51716846 -0.56877851 0.42250027 0.86227769 1.67410051
|
|||
|
1.73092085 2.11381376 4.00116743 4.52321035 4.65739956
|
|||
|
6.03834608 7.02725617 7.43105272 12.27181435 13.54656839
|
|||
|
55.73023884
|
|||
|
|
|||
|
6 B2g 0.40798615 0.97110035 2.06000541 3.92070722 5.01599798
|
|||
|
5.18409313 7.01451900 11.42206720
|
|||
|
|
|||
|
7 B3g 0.40798615 0.97110035 2.06000541 3.92070722 5.01599798
|
|||
|
5.18409313 7.01451900 11.42206720
|
|||
|
|
|||
|
8 Au 1.67410051 4.52321035 7.43105272
|
|||
|
|
|||
|
E(LUMO) : 0.40798615 au (symmetry 6)
|
|||
|
- E(HOMO) : -0.56877851 au (symmetry 5)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.97676466 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.167 0.033
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -105.921670614748
|
|||
|
@ Nuclear repulsion: 44.545454545455
|
|||
|
@ Electronic energy: -150.467125160203
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000323369
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 08:30:28 2019
|
|||
|
Host name : nazare024.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 0.7088 -0.0568 0.0084 -0.1201 -0.0721 0.0000 -0.0113
|
|||
|
2 N :s 0.0617 0.8652 -0.0755 -0.2185 -0.3966 0.0000 -0.5350
|
|||
|
3 N :s -0.0217 -0.1109 0.1071 0.4329 -0.5365 0.0000 1.7139
|
|||
|
4 N :s -0.0233 -0.2394 0.2974 -1.8119 0.7499 -0.0000 -1.2207
|
|||
|
5 N :pz -0.0563 -0.7039 1.0661 0.3279 0.1792 0.0000 0.5390
|
|||
|
6 N :pz 0.0621 0.4768 -0.4886 -0.1355 -0.1031 -0.0000 0.4440
|
|||
|
7 N :pz 0.0174 0.2396 -0.1985 -0.3376 -2.4650 0.0000 1.8930
|
|||
|
8 N :dxx -0.0055 -0.0078 0.0166 0.0647 -0.0299 0.0043 0.1356
|
|||
|
9 N :dyy -0.0055 -0.0078 0.0166 0.0647 -0.0299 -0.0043 0.1356
|
|||
|
10 N :dzz 0.0051 0.0169 -0.0205 0.0605 -0.0022 -0.0000 -0.0450
|
|||
|
11 N :dxx -0.0020 -0.0133 0.0083 0.3299 -0.2755 0.2647 0.8379
|
|||
|
12 N :dyy -0.0020 -0.0133 0.0083 0.3299 -0.2755 -0.2647 0.8379
|
|||
|
13 N :dzz -0.0075 -0.0703 0.0535 0.5266 0.0692 -0.0000 -0.5493
|
|||
|
14 N :fxxz -0.0021 -0.0195 0.0174 -0.0085 -0.0099 -0.0011 -0.0006
|
|||
|
15 N :fyyz -0.0021 -0.0195 0.0174 -0.0085 -0.0099 0.0011 -0.0006
|
|||
|
16 N :fzzz -0.0049 -0.0209 0.0248 -0.0164 -0.0484 0.0000 0.1248
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13
|
|||
|
1 N :s -0.6127 -0.0649 -0.0000 0.0799 0.0000 1.6464
|
|||
|
2 N :s -2.6622 -0.6900 -0.0000 0.2137 0.0000 5.1085
|
|||
|
3 N :s 0.0711 -2.8225 0.0000 1.6746 0.0000 -2.7101
|
|||
|
4 N :s -0.3251 1.0070 -0.0000 -0.0939 -0.0000 -0.5795
|
|||
|
5 N :pz -1.3941 1.6110 -0.0000 0.8017 0.0000 1.6303
|
|||
|
6 N :pz 1.1240 -5.2131 0.0000 -0.6135 -0.0000 -6.5758
|
|||
|
7 N :pz -0.3201 -1.9519 0.0000 0.4071 0.0000 -0.5355
|
|||
|
8 N :dxx 0.0643 -0.1513 0.2620 -0.0995 -0.2973 -0.3896
|
|||
|
9 N :dyy 0.0643 -0.1513 -0.2620 -0.0995 0.2973 -0.3896
|
|||
|
10 N :dzz 0.1878 -0.0092 0.0000 -0.2039 -0.0000 -0.6259
|
|||
|
11 N :dxx 0.4016 -0.7130 -0.1615 0.1587 0.0803 -0.8764
|
|||
|
12 N :dyy 0.4016 -0.7130 0.1615 0.1587 -0.0803 -0.8764
|
|||
|
13 N :dzz 1.0771 1.6421 -0.0000 -0.5581 -0.0000 0.0363
|
|||
|
14 N :fxxz -0.1138 0.0783 -0.1546 -0.1105 -0.3345 0.6925
|
|||
|
15 N :fyyz -0.1138 0.0783 0.1546 -0.1105 0.3345 0.6925
|
|||
|
16 N :fzzz -0.1890 -0.1050 -0.0000 0.4849 0.0000 0.5904
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B3u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 N :px 0.8525 0.1143 -0.3815 -2.1911 -0.0000 -0.1263 -0.3510
|
|||
|
2 N :px -0.1779 0.7630 1.4469 3.6764 0.0000 -1.4013 3.5932
|
|||
|
3 N :px -0.2209 -0.7762 -0.2137 0.2213 0.0000 0.2676 -0.2623
|
|||
|
4 N :dxz -0.0478 -0.0261 0.0028 0.0995 -0.0000 0.5726 0.2112
|
|||
|
5 N :dxz -0.0219 0.0336 1.1376 -0.3228 0.0000 -0.8818 -0.3388
|
|||
|
6 N :fxxx 0.0001 -0.0581 -0.0495 -0.2674 -0.1172 0.0922 -0.5966
|
|||
|
7 N :fxyy 0.0001 -0.0581 -0.0495 -0.2674 0.3517 0.0922 -0.5966
|
|||
|
8 N :fxzz 0.0051 -0.0819 -0.1816 -0.3877 -0.0000 0.5888 -0.4593
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 N :px -3.1657
|
|||
|
2 N :px 2.5037
|
|||
|
3 N :px 0.9782
|
|||
|
4 N :dxz -0.4245
|
|||
|
5 N :dxz -0.7574
|
|||
|
6 N :fxxx -0.3300
|
|||
|
7 N :fxyy -0.3300
|
|||
|
8 N :fxzz 0.7173
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 N :py 0.8525 0.1143 -0.3815 -2.1911 0.0000 -0.1263 -0.3510
|
|||
|
2 N :py -0.1779 0.7630 1.4469 3.6764 -0.0000 -1.4013 3.5932
|
|||
|
3 N :py -0.2209 -0.7762 -0.2137 0.2213 -0.0000 0.2676 -0.2623
|
|||
|
4 N :dyz -0.0478 -0.0261 0.0028 0.0995 0.0000 0.5726 0.2112
|
|||
|
5 N :dyz -0.0219 0.0336 1.1376 -0.3228 -0.0000 -0.8818 -0.3388
|
|||
|
6 N :fxxy 0.0001 -0.0581 -0.0495 -0.2674 0.3517 0.0922 -0.5966
|
|||
|
7 N :fyyy 0.0001 -0.0581 -0.0495 -0.2674 -0.1172 0.0922 -0.5966
|
|||
|
8 N :fyzz 0.0051 -0.0819 -0.1816 -0.3877 0.0000 0.5888 -0.4593
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 N :py 3.1657
|
|||
|
2 N :py -2.5037
|
|||
|
3 N :py -0.9782
|
|||
|
4 N :dyz 0.4245
|
|||
|
5 N :dyz 0.7574
|
|||
|
6 N :fxxy 0.3300
|
|||
|
7 N :fyyy 0.3300
|
|||
|
8 N :fyzz -0.7173
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (B1g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 N :dxy 0.0086 -0.5240 0.5945
|
|||
|
2 N :dxy 0.5294 0.3230 -0.1607
|
|||
|
3 N :fxyz -0.0022 0.3091 0.6691
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 5 (B1u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 N :s 0.7078 0.0005 0.0085 0.1122 0.0000 -0.0502 0.2407
|
|||
|
2 N :s -0.0181 0.5519 0.2812 0.1941 0.0000 -0.5115 1.3977
|
|||
|
3 N :s 0.0164 -0.0116 -0.1642 -1.2960 0.0000 -0.1696 -3.1536
|
|||
|
4 N :s 0.0048 -0.3396 37.5672 71.0818 -0.0000 23.2858 54.1117
|
|||
|
5 N :pz -0.0290 0.4067 0.1365 -0.2353 0.0000 -0.2699 0.3934
|
|||
|
6 N :pz 0.0280 -0.0304 0.0758 -0.8440 -0.0000 1.4646 1.3879
|
|||
|
7 N :pz 0.0095 0.1092 -9.1891 -14.7598 0.0000 -5.2465 -10.6965
|
|||
|
8 N :dxx -0.0003 0.0013 0.0063 -0.0946 -0.0307 0.0414 -0.1680
|
|||
|
9 N :dyy -0.0003 0.0013 0.0063 -0.0946 0.0307 0.0414 -0.1680
|
|||
|
10 N :dzz 0.0022 0.0020 -0.0358 -0.1488 0.0000 -0.0801 -0.3983
|
|||
|
11 N :dxx 0.0001 0.0119 -0.2807 -1.3535 -0.8377 -0.5962 -2.7145
|
|||
|
12 N :dyy 0.0001 0.0119 -0.2807 -1.3535 0.8377 -0.5962 -2.7145
|
|||
|
13 N :dzz 0.0000 0.0057 -0.0656 -1.0613 -0.0000 0.4559 -2.0749
|
|||
|
14 N :fxxz -0.0017 0.0028 -0.0372 -0.0776 0.1137 -0.1482 -0.3005
|
|||
|
15 N :fyyz -0.0017 0.0028 -0.0372 -0.0776 -0.1137 -0.1482 -0.3005
|
|||
|
16 N :fzzz -0.0018 0.0019 -0.0462 -0.0437 0.0000 -0.1768 -0.1921
|
|||
|
|
|||
|
Orbital 8 9 10 11 12
|
|||
|
1 N :s 0.1007 0.0000 -0.2557 0.2204 0.0392
|
|||
|
2 N :s 0.5132 0.0000 -0.2414 0.3868 -0.1488
|
|||
|
3 N :s -4.6727 -0.0000 6.7286 3.5815 -6.5396
|
|||
|
4 N :s 33.0982 0.0000 -20.3425 8.3488 26.5590
|
|||
|
5 N :pz -1.5565 -0.0000 0.6270 0.0921 1.0824
|
|||
|
6 N :pz 8.3868 0.0000 -6.5068 -6.0048 12.1959
|
|||
|
7 N :pz -6.0593 -0.0000 3.1689 -1.9104 -5.4103
|
|||
|
8 N :dxx 0.1304 -0.0324 0.3373 -0.4003 -0.0679
|
|||
|
9 N :dyy 0.1304 0.0324 0.3373 -0.4003 -0.0679
|
|||
|
10 N :dzz -1.0450 -0.0000 0.7650 0.5147 -1.1536
|
|||
|
11 N :dxx -2.5367 0.6904 2.2344 0.2164 -2.8421
|
|||
|
12 N :dyy -2.5367 -0.6904 2.2344 0.2164 -2.8421
|
|||
|
13 N :dzz -1.9274 -0.0000 2.8910 1.1542 -2.7881
|
|||
|
14 N :fxxz -0.9559 -0.5545 0.7621 1.5188 -1.7451
|
|||
|
15 N :fyyz -0.9559 0.5545 0.7621 1.5188 -1.7451
|
|||
|
16 N :fzzz -0.8224 0.0000 0.2404 0.3215 -1.5004
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 6 (B2g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 N :px 0.2906 -0.5788 -0.6166 -2.6838 0.0000 0.7613 -0.8974
|
|||
|
2 N :px 0.7845 1.8230 -8.7082 14.8009 -0.0000 3.7122 19.1752
|
|||
|
3 N :px 2.4013 2.7187 -2.1064 1.8145 -0.0000 0.7560 0.5958
|
|||
|
4 N :dxz -0.0117 -0.1083 0.3348 -0.9842 0.0000 0.0558 -1.7856
|
|||
|
5 N :dxz -0.4824 -1.4367 4.2096 -4.3829 0.0000 -1.9350 -4.5722
|
|||
|
6 N :fxxx -0.0037 -0.0153 0.1502 -0.4224 -0.2075 -0.1502 -1.2263
|
|||
|
7 N :fxyy -0.0037 -0.0153 0.1502 -0.4224 0.6225 -0.1502 -1.2263
|
|||
|
8 N :fxzz 0.0266 0.0725 -0.1077 0.0806 -0.0000 0.5722 -0.3697
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 N :px 6.7632
|
|||
|
2 N :px -12.3304
|
|||
|
3 N :px -1.6468
|
|||
|
4 N :dxz -1.5303
|
|||
|
5 N :dxz 1.1396
|
|||
|
6 N :fxxx 0.9389
|
|||
|
7 N :fxyy 0.9389
|
|||
|
8 N :fxzz 1.2648
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 7 (B3g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 N :py 0.2906 -0.5788 -0.6166 -2.6838 -0.0000 0.7613 -0.8974
|
|||
|
2 N :py 0.7845 1.8230 -8.7082 14.8009 0.0000 3.7122 19.1752
|
|||
|
3 N :py 2.4013 2.7187 -2.1064 1.8145 0.0000 0.7560 0.5958
|
|||
|
4 N :dyz -0.0117 -0.1083 0.3348 -0.9842 -0.0000 0.0558 -1.7856
|
|||
|
5 N :dyz -0.4824 -1.4367 4.2096 -4.3829 -0.0000 -1.9350 -4.5722
|
|||
|
6 N :fxxy -0.0037 -0.0153 0.1502 -0.4224 0.6225 -0.1502 -1.2263
|
|||
|
7 N :fyyy -0.0037 -0.0153 0.1502 -0.4224 -0.2075 -0.1502 -1.2263
|
|||
|
8 N :fyzz 0.0266 0.0725 -0.1077 0.0806 0.0000 0.5722 -0.3697
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 N :py 6.7632
|
|||
|
2 N :py -12.3304
|
|||
|
3 N :py -1.6468
|
|||
|
4 N :dyz -1.5303
|
|||
|
5 N :dyz 1.1396
|
|||
|
6 N :fxxy 0.9389
|
|||
|
7 N :fyyy 0.9389
|
|||
|
8 N :fyzz 1.2648
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 8 (Au )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 N :dxy 0.0613 0.0649 1.5649
|
|||
|
2 N :dxy 1.6754 -1.3808 0.7632
|
|||
|
3 N :fxyz -0.2274 1.1090 -1.4460
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.21 seconds
|
|||
|
Total wall time used in SIRIUS : 0.04 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 08:30:28 2019
|
|||
|
Host name : nazare024.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
NOTE: 1 warnings have been issued.
|
|||
|
Check output, result, and error files for "WARNING".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 81
|
|||
|
Number of t2 amplitudes : 13764
|
|||
|
Total number of amplitudes in ccsd : 13845
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -106.2622175662470028
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -106.2622105870638904
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -106.2632336456321127
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -106.2633025053572311
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -106.2632809591709844
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -106.2632807224720466
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -106.2632816801907580
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -106.2632816662407436
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -106.2632816521746264
|
|||
|
Iter. 9: Coupled cluster CC2 energy : -106.2632816535845848
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -106.263281653585
|
|||
|
Final 2-norm of the CC vector function: 1.54155237D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -105.9216706147
|
|||
|
|
|||
|
Total MP2 energy: -106.2622175662
|
|||
|
|
|||
|
Total CC2 energy: -106.2632816536
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 13845
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 68
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 27
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 28
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6924881675 18.8435615878
|
|||
|
2 0.7146215345 19.4458411402
|
|||
|
3 0.8025469578 21.8384136153
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -105.570793486045275
|
|||
|
@@ 1 2 -105.548660119078406
|
|||
|
@@ 1 3 -105.460734695783287
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8436 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9331 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0669 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6219
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | -0.439663 |
|
|||
|
| 1 1 | 2 3 | 28 | | 0.218722 |
|
|||
|
| 5 5 | 1 2 | 68 | | 0.849083 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.052841 |
|
|||
|
| 6 5 2 1 | 2 1 1 3 | 44 29 | 7593 | -0.038827 |
|
|||
|
| 7 5 3 1 | 2 1 1 3 | 52 29 | 7973 | -0.038827 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196909
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035025
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.4458 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8064 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1936 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5057
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | 0.864667 |
|
|||
|
| 5 5 | 1 2 | 68 | | 0.441743 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.057900 |
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.070618 |
|
|||
|
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.036576 |
|
|||
|
| 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | 0.035898 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196781
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035741
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8384 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9841 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0159 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8888
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 28 | | 0.944247 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.082891 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.056761 |
|
|||
|
| 1 5 5 1 | 2 1 2 3 | 73 29 | 9275 | 0.048173 |
|
|||
|
| 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.041578 |
|
|||
|
| 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.041578 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9526
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195943
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040080
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 27609
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 68
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 27
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 28
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6022428348 16.3878611654
|
|||
|
2 0.6867455490 18.6872969870
|
|||
|
3 0.7837189035 21.3260761960
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -105.661038818785855
|
|||
|
@@ 1 2 -105.576536104631899
|
|||
|
@@ 1 3 -105.479562750075971
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.3879 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5049 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1684 % / 0.3267 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.1771
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | 0.659011 |
|
|||
|
| 5 5 | 1 2 | 68 | | 0.709552 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.014380 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9685
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199504
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014072
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6873 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7694 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3596 % / 0.8710 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9588
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | 0.724147 |
|
|||
|
| 1 1 | 2 3 | 28 | | -0.294190 |
|
|||
|
| 5 5 | 1 2 | 68 | | -0.607501 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.034979 |
|
|||
|
| 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | -0.023745 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198766
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022187
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.3261 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7327 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3538 % / 0.9135 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8267
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 28 | | 0.928266 |
|
|||
|
| 5 5 | 1 2 | 68 | | -0.315093 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | -0.029272 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | 0.033761 |
|
|||
|
| 1 1 5 5 | 2 1 2 2 | 73 72 | (-) 9318 | -0.023249 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9816
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198729
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022515
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 12208
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 46
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 15
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 22
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6490177095 17.6606702520
|
|||
|
2 0.6728351814 18.3087766317
|
|||
|
3 1.0586038310 28.8060755714
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -105.614263944093025
|
|||
|
@@ 2 2 -105.590446472161759
|
|||
|
@@ 2 3 -105.204677822587911
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.6607 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1832 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8168 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8738
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 46 | | 0.973854 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.052329 |
|
|||
|
| 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.043484 |
|
|||
|
| 2 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.041592 |
|
|||
|
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.040802 |
|
|||
|
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.040457 |
|
|||
|
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.039564 |
|
|||
|
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.046612 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9807
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197163
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033567
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.3088 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4420 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5580 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2063
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 15 | | 0.971280 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 10 2 2 | 8 23 | 1174 | 0.040265 |
|
|||
|
| 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.047582 |
|
|||
|
| 4 1 3 1 | 3 10 1 2 | 37 23 | 1203 | -0.037747 |
|
|||
|
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.084371 |
|
|||
|
| 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.039802 |
|
|||
|
| 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.039961 |
|
|||
|
| 5 1 2 5 | 10 4 1 2 | 34 75 | 9934 | 0.040635 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9801
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196410
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037725
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.8061 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6676 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3324 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3859
|
|||
|
|
|||
|
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 | 22 | | 0.967017 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | 0.049619 |
|
|||
|
| 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.056976 |
|
|||
|
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | 0.060610 |
|
|||
|
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | 0.049217 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9731
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196639
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036510
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 24363
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 46
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 15
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 22
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5679288613 15.4541304487
|
|||
|
2 0.6618747632 18.0105284808
|
|||
|
3 1.0355505635 28.1787642522
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -105.695352792288318
|
|||
|
@@ 2 2 -105.601406890367272
|
|||
|
@@ 2 3 -105.227731090086863
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4541 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3977 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1473 % / 0.4549 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.8468
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 15 | | -0.230745 |
|
|||
|
| 6 5 | 1 2 | 46 | | 0.940631 |
|
|||
|
| 6 5 | 2 2 | 47 | | -0.226622 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.018847 |
|
|||
|
| 2 5 1 5 | 3 4 1 2 | 3 71 | (-) 3713 | -0.015612 |
|
|||
|
| 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.016702 |
|
|||
|
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.017677 |
|
|||
|
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.016470 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9954
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199397
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015521
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.0105 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9112 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2963 % / 0.7924 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5313
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 15 | | 0.961588 |
|
|||
|
| 6 5 | 1 2 | 46 | | 0.214772 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.023496 |
|
|||
|
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.026229 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198908
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020869
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.1788 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9861 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3127 % / 0.7012 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8807
|
|||
|
|
|||
|
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 | 22 | | 0.788544 |
|
|||
|
| 6 5 | 2 2 | 47 | | -0.567805 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 6 8 3 3 | 20 34 | (-) 1769 | -0.020275 |
|
|||
|
| 1 1 2 1 | 11 7 1 3 | 32 33 | (-) 1728 | -0.020262 |
|
|||
|
| 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | -0.021654 |
|
|||
|
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.024702 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198984
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020139
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 12208
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 46
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 15
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6490177096 17.6606702550
|
|||
|
2 0.6728351814 18.3087766299
|
|||
|
3 1.0586038306 28.8060755601
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -105.614263943983744
|
|||
|
@@ 3 2 -105.590446472228578
|
|||
|
@@ 3 3 -105.204677823002257
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.6607 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1832 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8168 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8738
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 46 | | 0.973854 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.052329 |
|
|||
|
| 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.043484 |
|
|||
|
| 3 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.041592 |
|
|||
|
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.039564 |
|
|||
|
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.040802 |
|
|||
|
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.040457 |
|
|||
|
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.046612 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9807
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197163
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033567
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.3088 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4420 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5580 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2063
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 15 | | 0.971280 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 10 3 2 | 15 23 | 1181 | 0.040265 |
|
|||
|
| 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.047582 |
|
|||
|
| 1 1 3 1 | 13 10 1 2 | 37 23 | 1203 | -0.037747 |
|
|||
|
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.084371 |
|
|||
|
| 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.039961 |
|
|||
|
| 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.039802 |
|
|||
|
| 5 1 3 5 | 7 4 1 2 | 34 75 | 9934 | 0.040635 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9801
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196410
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037725
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.8061 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6676 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3324 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3859
|
|||
|
|
|||
|
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 | 25 | | 0.967017 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.056976 |
|
|||
|
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | 0.049217 |
|
|||
|
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | 0.060610 |
|
|||
|
| 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | 0.049619 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9731
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196639
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036510
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 24363
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 46
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 15
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5679288613 15.4541304497
|
|||
|
2 0.6618747633 18.0105284830
|
|||
|
3 1.0355505633 28.1787642477
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -105.695352792251185
|
|||
|
@@ 3 2 -105.601406890285247
|
|||
|
@@ 3 3 -105.227731090252547
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4541 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3977 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1473 % / 0.4549 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.8468
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 15 | | -0.230745 |
|
|||
|
| 7 5 | 1 2 | 46 | | 0.940631 |
|
|||
|
| 7 5 | 2 2 | 47 | | -0.226622 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.018847 |
|
|||
|
| 3 5 1 5 | 3 4 1 2 | 3 71 | (-) 3713 | -0.015612 |
|
|||
|
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.017677 |
|
|||
|
| 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.016702 |
|
|||
|
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.016470 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9954
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199397
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015521
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.0105 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9112 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2963 % / 0.7924 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5313
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 15 | | 0.961588 |
|
|||
|
| 7 5 | 1 2 | 46 | | 0.214772 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.023496 |
|
|||
|
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.026229 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198908
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020869
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.1788 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9861 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3127 % / 0.7012 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8807
|
|||
|
|
|||
|
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 | 25 | | 0.788544 |
|
|||
|
| 7 5 | 2 2 | 47 | | -0.567805 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 12 2 3 | 10 38 | (-) 1971 | -0.020262 |
|
|||
|
| 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | -0.021654 |
|
|||
|
| 7 1 5 1 | 6 12 2 3 | 51 38 | (-) 2012 | -0.020275 |
|
|||
|
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.024702 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198984
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020139
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 10816
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 10
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 17
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.0463407764 28.4723808822
|
|||
|
2 1.0506278013 28.5890367620
|
|||
|
3 1.2162957766 33.0970916897
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -105.216940877147252
|
|||
|
@@ 4 2 -105.212653852315867
|
|||
|
@@ 4 3 -105.046985876996118
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.4724 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7961 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2039 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4966
|
|||
|
|
|||
|
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 | 17 | | 0.694020 |
|
|||
|
| 3 2 | 1 1 | 10 | | 0.694020 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.042961 |
|
|||
|
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.044204 |
|
|||
|
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.036495 |
|
|||
|
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | 0.040587 |
|
|||
|
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.042961 |
|
|||
|
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | 0.040587 |
|
|||
|
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | 0.044204 |
|
|||
|
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.036495 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9884
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196770
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035799
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.5890 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8801 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1199 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5724
|
|||
|
|
|||
|
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 | 17 | | -0.694491 |
|
|||
|
| 3 2 | 1 1 | 10 | | 0.694491 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.043019 |
|
|||
|
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.038385 |
|
|||
|
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.036598 |
|
|||
|
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | 0.038385 |
|
|||
|
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.043019 |
|
|||
|
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.038385 |
|
|||
|
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.038385 |
|
|||
|
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.036598 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9884
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196855
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035327
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.0971 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1117 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8883 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7985
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 3 | 7 | | 0.980345 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 3 1 | 4 5 1 2 | 20 18 | 3322 | 0.048635 |
|
|||
|
| 8 1 1 5 | 3 7 3 2 | 9 78 | 10579 | -0.037000 |
|
|||
|
| 8 1 1 5 | 3 8 2 2 | 6 79 | 10607 | 0.038166 |
|
|||
|
| 7 1 2 5 | 8 7 1 2 | 17 78 | 10587 | -0.037000 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9837
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197091
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033990
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 21603
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 10
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 17
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.0335071952 28.1231613728
|
|||
|
2 1.0519225351 28.6242682626
|
|||
|
3 1.2040035512 32.7626032214
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -105.229774458366236
|
|||
|
@@ 4 2 -105.211359118452336
|
|||
|
@@ 4 3 -105.059278102400796
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.1232 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9802 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3101 % / 0.7097 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8518
|
|||
|
|
|||
|
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 | 17 | | 0.699736 |
|
|||
|
| 3 2 | 1 1 | 10 | | 0.699736 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.021291 |
|
|||
|
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.021291 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9900
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198978
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020197
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.6243 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8912 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3229 % / 0.7859 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4437
|
|||
|
|
|||
|
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 | 17 | | -0.701688 |
|
|||
|
| 3 2 | 1 1 | 10 | | 0.701688 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.021754 |
|
|||
|
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | -0.021244 |
|
|||
|
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.021754 |
|
|||
|
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.021244 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9933
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198888
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021060
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.7626 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1854 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1992 % / 0.6154 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.0347
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 3 | 7 | | 0.988735 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 3 1 | 4 5 1 2 | 20 18 | (-) 3322 | -0.021406 |
|
|||
|
| 8 1 1 5 | 3 7 3 2 | 9 78 | (-) 10579 | 0.018513 |
|
|||
|
| 8 1 1 5 | 3 8 2 2 | 6 79 | (-) 10607 | -0.019026 |
|
|||
|
| 7 1 2 5 | 8 7 1 2 | 17 78 | (-) 10587 | 0.018513 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9895
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199184
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018051
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 13617
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 72
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 29
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 73
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6595212318 17.9464856334
|
|||
|
2 0.7013057842 19.0835011417
|
|||
|
3 0.7744547266 21.0739851175
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -105.603760421776229
|
|||
|
@@ 5 2 -105.561975869415221
|
|||
|
@@ 5 3 -105.488826927031312
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9465 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0521 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9479 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7378
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 72 | | 0.947552 |
|
|||
|
| 5 1 | 1 3 | 29 | | 0.235847 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.039212 |
|
|||
|
| 1 2 5 2 | 8 3 1 1 | 66 42 | 3510 | -0.035817 |
|
|||
|
| 5 3 1 3 | 14 4 3 1 | 42 50 | 4158 | -0.035817 |
|
|||
|
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.042990 |
|
|||
|
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.085679 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197030
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034339
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.0835 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1316 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8684 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9850
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 72 | | -0.219300 |
|
|||
|
| 1 5 | 2 2 | 73 | | 0.448640 |
|
|||
|
| 5 1 | 1 3 | 29 | | 0.839746 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.057479 |
|
|||
|
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.053172 |
|
|||
|
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.083571 |
|
|||
|
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.041709 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196093
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039337
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.0740 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5241 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4759 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2697
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 2 2 | 73 | | 0.876482 |
|
|||
|
| 5 1 | 1 3 | 29 | | -0.420269 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 9 3 1 1 | 67 42 | 3511 | -0.040151 |
|
|||
|
| 6 3 2 3 | 1 4 1 1 | 43 50 | 4159 | -0.040151 |
|
|||
|
| 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | 0.078079 |
|
|||
|
| 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.043771 |
|
|||
|
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.046141 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9789
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196493
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037288
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 27150
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 72
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 29
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 73
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5947519542 16.1840239341
|
|||
|
2 0.6879072389 18.7189081794
|
|||
|
3 0.7635405622 20.7769955978
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -105.668529699431843
|
|||
|
@@ 5 2 -105.575374414652018
|
|||
|
@@ 5 3 -105.499741091389652
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1840 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5139 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1325 % / 0.3536 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.3081
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 72 | | 0.861198 |
|
|||
|
| 5 1 | 1 3 | 29 | | 0.458865 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.003253 |
|
|||
|
| 5 1 1 1 | 14 2 1 3 | 14 28 | (+) 2282 | 0.003252 |
|
|||
|
| 5 1 1 1 | 1 2 2 3 | 15 28 | (-) 2283 | 0.003691 |
|
|||
|
| 5 1 1 1 | 3 2 2 3 | 17 28 | (-) 2285 | 0.004100 |
|
|||
|
| 5 1 1 1 | 4 2 2 3 | 18 28 | (+) 2286 | -0.003344 |
|
|||
|
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.005468 |
|
|||
|
| 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.004960 |
|
|||
|
| 5 1 1 1 | 2 2 3 3 | 30 28 | (-) 2298 | -0.002875 |
|
|||
|
| 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.007006 |
|
|||
|
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.008620 |
|
|||
|
| 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.004705 |
|
|||
|
| 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | -0.007182 |
|
|||
|
| 5 1 1 1 | 5 5 1 3 | 5 31 | (+) 2525 | 0.003468 |
|
|||
|
| 5 1 1 1 | 4 5 2 3 | 18 31 | (-) 2538 | 0.003392 |
|
|||
|
| 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | 0.006632 |
|
|||
|
| 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | -0.005736 |
|
|||
|
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.008620 |
|
|||
|
| 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.004705 |
|
|||
|
| 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | 0.003099 |
|
|||
|
| 1 1 5 1 | 11 1 1 2 | 69 14 | (-) 1161 | 0.005062 |
|
|||
|
| 1 1 5 1 | 12 1 1 2 | 70 14 | (-) 1162 | 0.002893 |
|
|||
|
| 1 1 5 1 | 1 1 2 2 | 72 14 | (-) 1164 | 0.002907 |
|
|||
|
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | 0.003253 |
|
|||
|
| 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.007355 |
|
|||
|
| 1 1 5 1 | 11 2 1 3 | 69 28 | (+) 2337 | -0.003443 |
|
|||
|
| 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | 0.008060 |
|
|||
|
| 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | -0.006624 |
|
|||
|
| 1 1 5 1 | 7 3 1 3 | 65 29 | (-) 2417 | -0.002880 |
|
|||
|
| 1 1 5 1 | 12 6 2 3 | 83 32 | (+) 2687 | -0.003882 |
|
|||
|
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.002865 |
|
|||
|
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.003035 |
|
|||
|
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.002860 |
|
|||
|
| 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | 0.003040 |
|
|||
|
| 6 2 2 2 | 8 4 1 1 | 50 43 | (-) 3578 | -0.002846 |
|
|||
|
| 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.004169 |
|
|||
|
| 7 2 3 2 | 3 3 1 1 | 53 42 | (+) 3497 | -0.003002 |
|
|||
|
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.005934 |
|
|||
|
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.006290 |
|
|||
|
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.010081 |
|
|||
|
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.009272 |
|
|||
|
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.013250 |
|
|||
|
| 1 2 5 2 | 5 4 1 1 | 63 43 | (+) 3591 | -0.004781 |
|
|||
|
| 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.005167 |
|
|||
|
| 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.004169 |
|
|||
|
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.002865 |
|
|||
|
| 5 3 1 3 | 1 4 3 1 | 29 50 | (+) 4145 | -0.003002 |
|
|||
|
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.005934 |
|
|||
|
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.009272 |
|
|||
|
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.013250 |
|
|||
|
| 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.003040 |
|
|||
|
| 5 3 1 3 | 12 5 2 1 | 26 51 | (-) 4226 | -0.002846 |
|
|||
|
| 5 3 1 3 | 11 5 3 1 | 39 51 | (+) 4239 | -0.004781 |
|
|||
|
| 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.005167 |
|
|||
|
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.006290 |
|
|||
|
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.010081 |
|
|||
|
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.003035 |
|
|||
|
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.002860 |
|
|||
|
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.009478 |
|
|||
|
| 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004249 |
|
|||
|
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | -0.009188 |
|
|||
|
| 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.012392 |
|
|||
|
| 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | -0.008516 |
|
|||
|
| 5 5 1 5 | 14 3 2 2 | 28 70 | (-) 5824 | 0.003406 |
|
|||
|
| 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.005581 |
|
|||
|
| 7 5 3 5 | 4 2 1 2 | 54 69 | (-) 5766 | 0.003253 |
|
|||
|
| 7 5 3 5 | 6 2 1 2 | 56 69 | (-) 5768 | 0.003011 |
|
|||
|
| 7 5 3 5 | 7 5 1 2 | 57 72 | (+) 6021 | -0.005028 |
|
|||
|
| 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | -0.008313 |
|
|||
|
| 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.005968 |
|
|||
|
| 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.007000 |
|
|||
|
| 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.003496 |
|
|||
|
| 7 5 3 5 | 1 7 1 2 | 51 74 | (+) 6183 | -0.003535 |
|
|||
|
| 7 5 3 5 | 1 7 1 2 | 51 74 | (-) 6183 | -0.003746 |
|
|||
|
| 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.005139 |
|
|||
|
| 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.006416 |
|
|||
|
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.009478 |
|
|||
|
| 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004249 |
|
|||
|
| 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | -0.006706 |
|
|||
|
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.006101 |
|
|||
|
| 1 5 5 5 | 9 6 1 2 | 67 73 | (-) 6115 | -0.002832 |
|
|||
|
| 1 5 5 5 | 3 6 2 2 | 74 73 | (-) 6122 | -0.002832 |
|
|||
|
| 6 2 1 1 | 4 3 1 2 | 4 10 | (-) 7303 | -0.002855 |
|
|||
|
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.004895 |
|
|||
|
| 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.004964 |
|
|||
|
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.008895 |
|
|||
|
| 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.004303 |
|
|||
|
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.002943 |
|
|||
|
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003272 |
|
|||
|
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.002984 |
|
|||
|
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.007049 |
|
|||
|
| 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | -0.005363 |
|
|||
|
| 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.005644 |
|
|||
|
| 5 6 2 5 | 6 2 1 2 | 30 47 | (-) 9364 | 0.002852 |
|
|||
|
| 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | -0.008495 |
|
|||
|
| 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | -0.003001 |
|
|||
|
| 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.004234 |
|
|||
|
| 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.004815 |
|
|||
|
| 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.003413 |
|
|||
|
| 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.004220 |
|
|||
|
| 8 6 3 5 | 2 2 1 2 | 40 47 | (+) 9374 | -0.002970 |
|
|||
|
| 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | 0.004815 |
|
|||
|
| 7 3 1 1 | 7 3 1 2 | 7 10 | (-) 10221 | -0.002855 |
|
|||
|
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.004895 |
|
|||
|
| 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.004964 |
|
|||
|
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.008895 |
|
|||
|
| 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.004303 |
|
|||
|
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.002943 |
|
|||
|
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003272 |
|
|||
|
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.002984 |
|
|||
|
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.007049 |
|
|||
|
| 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | -0.005363 |
|
|||
|
| 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.005644 |
|
|||
|
| 5 7 3 5 | 3 2 1 2 | 30 47 | (-) 12279 | 0.002852 |
|
|||
|
| 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | 0.004815 |
|
|||
|
| 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | -0.008495 |
|
|||
|
| 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | -0.003001 |
|
|||
|
| 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.004234 |
|
|||
|
| 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.004815 |
|
|||
|
| 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.003413 |
|
|||
|
| 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.004220 |
|
|||
|
| 3 7 5 5 | 2 2 1 2 | 43 47 | (+) 12292 | -0.002970 |
|
|||
|
| 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | 0.004234 |
|
|||
|
| 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | 0.004234 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199513
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002789
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7189 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9649 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2705 % / 0.7646 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7779
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 72 | | -0.461015 |
|
|||
|
| 1 5 | 2 2 | 73 | | 0.540632 |
|
|||
|
| 5 1 | 1 3 | 29 | | 0.690905 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.030314 |
|
|||
|
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.025011 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9918
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198962
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020348
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7770 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7903 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3284 % / 0.8813 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0368
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 2 2 | 73 | | 0.822959 |
|
|||
|
| 5 1 | 1 3 | 29 | | -0.523525 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | 0.022012 |
|
|||
|
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.029883 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9761
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198787
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021998
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 12200
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 49
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 17
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6237809606 16.9739433822
|
|||
|
2 0.6587367181 17.9251379305
|
|||
|
3 1.1014272337 29.9713596350
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -105.639500692969150
|
|||
|
@@ 6 2 -105.604544935444480
|
|||
|
@@ 6 3 -105.161854419905595
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9739 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9640 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0360 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6514
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 49 | | 0.802744 |
|
|||
|
| 6 1 | 1 3 | 17 | | -0.562361 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.047451 |
|
|||
|
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.048084 |
|
|||
|
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | -0.038528 |
|
|||
|
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.048808 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196941
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034848
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9251 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8892 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1108 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5809
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 49 | | 0.570345 |
|
|||
|
| 6 1 | 1 3 | 17 | | 0.780390 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.038858 |
|
|||
|
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.036259 |
|
|||
|
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.052643 |
|
|||
|
| 6 1 1 1 | 8 12 2 2 | 16 25 | 5788 | 0.036020 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9702
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196865
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035275
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.9714 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0368 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9632 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9226
|
|||
|
|
|||
|
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 | 25 | | 0.866559 |
|
|||
|
| 6 1 | 2 3 | 18 | | 0.429131 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | 0.054132 |
|
|||
|
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | 0.047043 |
|
|||
|
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | 0.070427 |
|
|||
|
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.039953 |
|
|||
|
| 2 1 5 1 | 5 10 1 3 | 46 36 | 6423 | 0.058086 |
|
|||
|
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | 0.049353 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9760
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195997
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039816
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 24345
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 49
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 17
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5949493167 16.1893944430
|
|||
|
2 0.6431543260 17.5011194713
|
|||
|
3 1.0774631972 29.3192650305
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -105.668332336854235
|
|||
|
@@ 6 2 -105.620127327576981
|
|||
|
@@ 6 3 -105.185818456406494
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1894 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2511 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1946 % / 0.5544 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.5118
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 49 | | -0.526513 |
|
|||
|
| 6 1 | 1 3 | 17 | | 0.819307 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 3 2 | 7 6 1 1 | 57 27 | (+) 2241 | -0.017355 |
|
|||
|
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.022272 |
|
|||
|
| 6 1 1 1 | 8 12 2 2 | 16 25 | (-) 5788 | -0.017315 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9745
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199250
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017308
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.5011 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1014 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2266 % / 0.6720 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5014
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 49 | | 0.839270 |
|
|||
|
| 6 1 | 1 3 | 17 | | 0.503427 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.019424 |
|
|||
|
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.025476 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9792
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199099
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018959
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.3193 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8585 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3147 % / 0.8269 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3060
|
|||
|
|
|||
|
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 | 25 | | -0.454716 |
|
|||
|
| 6 1 | 1 3 | 17 | | 0.216328 |
|
|||
|
| 6 1 | 2 3 | 18 | | 0.844396 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | -0.027162 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198855
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021369
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 12200
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 49
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 17
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 28
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6237809608 16.9739433861
|
|||
|
2 0.6587367181 17.9251379285
|
|||
|
3 1.1014272333 29.9713596257
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -105.639500692823873
|
|||
|
@@ 7 2 -105.604544935518447
|
|||
|
@@ 7 3 -105.161854420244936
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9739 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9640 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0360 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6514
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 49 | | 0.802744 |
|
|||
|
| 7 1 | 1 3 | 17 | | -0.562361 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.047451 |
|
|||
|
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.048084 |
|
|||
|
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | -0.038528 |
|
|||
|
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.048808 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196941
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034848
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9251 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8892 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1108 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5809
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 49 | | 0.570345 |
|
|||
|
| 7 1 | 1 3 | 17 | | 0.780390 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.038858 |
|
|||
|
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.036259 |
|
|||
|
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.052643 |
|
|||
|
| 7 1 1 1 | 7 12 3 2 | 23 25 | 7390 | 0.036020 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9702
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196865
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035275
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.9714 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0368 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9632 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9226
|
|||
|
|
|||
|
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 | 28 | | 0.866559 |
|
|||
|
| 7 1 | 2 3 | 18 | | 0.429131 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.039953 |
|
|||
|
| 7 2 1 2 | 6 2 2 1 | 14 41 | 8261 | 0.058086 |
|
|||
|
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | 0.049353 |
|
|||
|
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | 0.047043 |
|
|||
|
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | 0.054132 |
|
|||
|
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | 0.070427 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9760
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195997
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039816
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 24345
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 49
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 17
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 28
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5949493168 16.1893944454
|
|||
|
2 0.6431543261 17.5011194732
|
|||
|
3 1.0774631972 29.3192650310
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -105.668332336767605
|
|||
|
@@ 7 2 -105.620127327506111
|
|||
|
@@ 7 3 -105.185818456387040
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1894 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2511 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1946 % / 0.5544 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.5118
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 49 | | -0.526513 |
|
|||
|
| 7 1 | 1 3 | 17 | | 0.819307 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 3 | 3 8 1 1 | 61 32 | (+) 2665 | -0.017355 |
|
|||
|
| 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.022272 |
|
|||
|
| 7 1 1 1 | 7 12 3 2 | 23 25 | (-) 7390 | -0.017315 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9745
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199250
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017308
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.5011 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1014 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2266 % / 0.6720 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5014
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 49 | | 0.839270 |
|
|||
|
| 7 1 | 1 3 | 17 | | 0.503427 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.019424 |
|
|||
|
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.025476 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9792
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199099
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018959
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.3193 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8585 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3147 % / 0.8269 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3060
|
|||
|
|
|||
|
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 | 28 | | -0.454716 |
|
|||
|
| 7 1 | 1 3 | 17 | | 0.216328 |
|
|||
|
| 7 1 | 2 3 | 18 | | 0.844396 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | -0.027162 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198855
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021369
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 10808
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 10
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 18
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 29
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.0161408417 27.6505988541
|
|||
|
2 1.0166760542 27.6651627286
|
|||
|
3 1.1921303561 32.4395171489
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -105.247140811916012
|
|||
|
@@ 8 2 -105.246605599358787
|
|||
|
@@ 8 3 -105.071151297460133
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.6506 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1907 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8093 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8818
|
|||
|
|
|||
|
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 | 18 | | 0.676692 |
|
|||
|
| 7 2 | 1 1 | 10 | | -0.676691 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | -0.035162 |
|
|||
|
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.037670 |
|
|||
|
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.035162 |
|
|||
|
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.037671 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9598
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197171
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033522
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.6652 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9467 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0533 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6348
|
|||
|
|
|||
|
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 | 18 | | 0.678733 |
|
|||
|
| 7 2 | 1 1 | 10 | | 0.678733 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.035662 |
|
|||
|
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.038034 |
|
|||
|
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.035662 |
|
|||
|
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.038034 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9627
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196923
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034948
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.4395 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6826 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.3174 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4925
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 2 | 29 | | 0.986506 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 7 6 2 1 | 78 15 | 1254 | -0.037213 |
|
|||
|
| 7 2 3 3 | 8 2 1 1 | 58 18 | 1486 | -0.037213 |
|
|||
|
| 6 8 2 5 | 8 2 1 1 | 50 25 | 2066 | 0.039731 |
|
|||
|
| 8 5 1 5 | 1 8 1 2 | 1 75 | 10561 | 0.032606 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197669
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030446
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 21585
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 10
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 18
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 29
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.9924240505 27.0052321375
|
|||
|
2 1.0167746400 27.6678453830
|
|||
|
3 1.1733715762 31.9290647797
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -105.270857603078198
|
|||
|
@@ 8 2 -105.246507013620359
|
|||
|
@@ 8 3 -105.089910077433643
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.0052 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1269 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2677 % / 0.6054 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6554
|
|||
|
|
|||
|
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 | 18 | | 0.668718 |
|
|||
|
| 7 2 | 1 1 | 10 | | 0.668718 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.003960 |
|
|||
|
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004610 |
|
|||
|
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004610 |
|
|||
|
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | -0.011932 |
|
|||
|
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.008096 |
|
|||
|
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.003960 |
|
|||
|
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.008531 |
|
|||
|
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.005558 |
|
|||
|
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.006813 |
|
|||
|
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.005463 |
|
|||
|
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.004340 |
|
|||
|
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.004122 |
|
|||
|
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005545 |
|
|||
|
| 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.004099 |
|
|||
|
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.007948 |
|
|||
|
| 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | 0.004099 |
|
|||
|
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | -0.004292 |
|
|||
|
| 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | 0.004352 |
|
|||
|
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004097 |
|
|||
|
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.012747 |
|
|||
|
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | 0.004856 |
|
|||
|
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.006740 |
|
|||
|
| 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.003856 |
|
|||
|
| 2 1 5 3 | 4 4 1 1 | 45 28 | (+) 3966 | -0.004425 |
|
|||
|
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.005377 |
|
|||
|
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.006813 |
|
|||
|
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.005463 |
|
|||
|
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.008531 |
|
|||
|
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.005558 |
|
|||
|
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.004340 |
|
|||
|
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.004122 |
|
|||
|
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005545 |
|
|||
|
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.007948 |
|
|||
|
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | -0.004292 |
|
|||
|
| 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | 0.004352 |
|
|||
|
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004097 |
|
|||
|
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.006740 |
|
|||
|
| 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.003856 |
|
|||
|
| 5 1 3 2 | 12 10 1 1 | 39 31 | (+) 7040 | -0.004425 |
|
|||
|
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.005377 |
|
|||
|
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.012747 |
|
|||
|
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | 0.004856 |
|
|||
|
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004153 |
|
|||
|
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.004689 |
|
|||
|
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.006546 |
|
|||
|
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.005882 |
|
|||
|
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.015376 |
|
|||
|
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005540 |
|
|||
|
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.007883 |
|
|||
|
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.014323 |
|
|||
|
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.016673 |
|
|||
|
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.010093 |
|
|||
|
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.012503 |
|
|||
|
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.006820 |
|
|||
|
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.008272 |
|
|||
|
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.007739 |
|
|||
|
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.008442 |
|
|||
|
| 7 1 2 1 | 8 12 1 2 | 17 25 | (+) 9027 | 0.003856 |
|
|||
|
| 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | -0.004759 |
|
|||
|
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.003811 |
|
|||
|
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | -0.017550 |
|
|||
|
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.015494 |
|
|||
|
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.008941 |
|
|||
|
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007093 |
|
|||
|
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.005762 |
|
|||
|
| 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.005537 |
|
|||
|
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006636 |
|
|||
|
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.007704 |
|
|||
|
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.005966 |
|
|||
|
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.004398 |
|
|||
|
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.014323 |
|
|||
|
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.016673 |
|
|||
|
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.010093 |
|
|||
|
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.012503 |
|
|||
|
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | 0.006820 |
|
|||
|
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.008272 |
|
|||
|
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.007739 |
|
|||
|
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.008442 |
|
|||
|
| 7 2 2 2 | 5 7 1 1 | 14 46 | (+) 9675 | 0.003856 |
|
|||
|
| 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | -0.004759 |
|
|||
|
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | 0.011932 |
|
|||
|
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.015376 |
|
|||
|
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005540 |
|
|||
|
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.008096 |
|
|||
|
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.007883 |
|
|||
|
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.005762 |
|
|||
|
| 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.005537 |
|
|||
|
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | 0.004153 |
|
|||
|
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.004689 |
|
|||
|
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.006546 |
|
|||
|
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | 0.005882 |
|
|||
|
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | -0.017550 |
|
|||
|
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006636 |
|
|||
|
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.007704 |
|
|||
|
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.003811 |
|
|||
|
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.015494 |
|
|||
|
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.008941 |
|
|||
|
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.007093 |
|
|||
|
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | -0.005966 |
|
|||
|
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.004398 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9492
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199125
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003738
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.6678 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9438 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3144 % / 0.7418 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6790
|
|||
|
|
|||
|
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 | 18 | | -0.682700 |
|
|||
|
| 7 2 | 1 1 | 10 | | 0.682700 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | -0.004190 |
|
|||
|
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | 0.004384 |
|
|||
|
| 6 3 2 2 | 4 6 1 1 | 46 15 | (-) 1222 | 0.004799 |
|
|||
|
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004384 |
|
|||
|
| 5 2 1 3 | 12 2 2 1 | 26 18 | (-) 1454 | -0.004799 |
|
|||
|
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | -0.012513 |
|
|||
|
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.008882 |
|
|||
|
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004190 |
|
|||
|
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | 0.007158 |
|
|||
|
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | -0.005658 |
|
|||
|
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.007158 |
|
|||
|
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | -0.005658 |
|
|||
|
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.013323 |
|
|||
|
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | -0.006548 |
|
|||
|
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.006873 |
|
|||
|
| 5 3 2 1 | 6 2 1 2 | 30 9 | (+) 2906 | -0.011467 |
|
|||
|
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | 0.010545 |
|
|||
|
| 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | 0.006574 |
|
|||
|
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | -0.009161 |
|
|||
|
| 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | 0.006574 |
|
|||
|
| 5 3 2 1 | 4 3 1 2 | 28 10 | (-) 2959 | -0.004755 |
|
|||
|
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004439 |
|
|||
|
| 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | -0.004582 |
|
|||
|
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | 0.004288 |
|
|||
|
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.013282 |
|
|||
|
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.004647 |
|
|||
|
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | 0.005055 |
|
|||
|
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.006848 |
|
|||
|
| 2 1 5 3 | 4 4 1 1 | 45 28 | (+) 3966 | -0.004675 |
|
|||
|
| 6 7 1 5 | 1 1 1 1 | 1 38 | (-) 4472 | -0.004647 |
|
|||
|
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.007158 |
|
|||
|
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.005658 |
|
|||
|
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.007158 |
|
|||
|
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.005658 |
|
|||
|
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.013323 |
|
|||
|
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.006548 |
|
|||
|
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | 0.006873 |
|
|||
|
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.010545 |
|
|||
|
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.009161 |
|
|||
|
| 5 2 3 1 | 1 3 1 2 | 28 10 | (-) 5874 | 0.004755 |
|
|||
|
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | -0.004439 |
|
|||
|
| 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | 0.004582 |
|
|||
|
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004288 |
|
|||
|
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.004647 |
|
|||
|
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.006848 |
|
|||
|
| 5 1 3 2 | 12 10 1 1 | 39 31 | (+) 7040 | 0.004675 |
|
|||
|
| 3 1 5 2 | 1 3 1 1 | 42 24 | (-) 6658 | 0.004647 |
|
|||
|
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.013282 |
|
|||
|
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.005055 |
|
|||
|
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004384 |
|
|||
|
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.004799 |
|
|||
|
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.006845 |
|
|||
|
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.006134 |
|
|||
|
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.016797 |
|
|||
|
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.006480 |
|
|||
|
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.008284 |
|
|||
|
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.015112 |
|
|||
|
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.017739 |
|
|||
|
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.010558 |
|
|||
|
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.013149 |
|
|||
|
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.007044 |
|
|||
|
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.008576 |
|
|||
|
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.008092 |
|
|||
|
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.008855 |
|
|||
|
| 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | -0.004922 |
|
|||
|
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.004263 |
|
|||
|
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | -0.018389 |
|
|||
|
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.016420 |
|
|||
|
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.009528 |
|
|||
|
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007290 |
|
|||
|
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.006056 |
|
|||
|
| 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.005787 |
|
|||
|
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006888 |
|
|||
|
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.008029 |
|
|||
|
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.006323 |
|
|||
|
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.004781 |
|
|||
|
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | -0.015112 |
|
|||
|
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | 0.017739 |
|
|||
|
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.010558 |
|
|||
|
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.013149 |
|
|||
|
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.007044 |
|
|||
|
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.008576 |
|
|||
|
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | 0.008092 |
|
|||
|
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | -0.008855 |
|
|||
|
| 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | 0.004922 |
|
|||
|
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.012513 |
|
|||
|
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.016797 |
|
|||
|
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | -0.006480 |
|
|||
|
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | 0.008882 |
|
|||
|
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | -0.008284 |
|
|||
|
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.006056 |
|
|||
|
| 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | -0.005787 |
|
|||
|
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004384 |
|
|||
|
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.004799 |
|
|||
|
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.006845 |
|
|||
|
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | -0.006134 |
|
|||
|
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.018389 |
|
|||
|
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | -0.006888 |
|
|||
|
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | -0.008029 |
|
|||
|
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004263 |
|
|||
|
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.016420 |
|
|||
|
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.009528 |
|
|||
|
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007290 |
|
|||
|
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | 0.006323 |
|
|||
|
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.004781 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9697
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198941
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004111
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.9291 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3694 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1409 % / 0.4898 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.5527
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 2 | 29 | | 0.984380 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 7 6 2 1 | 78 15 | (-) 1254 | -0.018136 |
|
|||
|
| 7 2 3 3 | 8 2 1 1 | 58 18 | (-) 1486 | -0.018136 |
|
|||
|
| 6 8 2 5 | 8 2 1 1 | 50 25 | (-) 2066 | 0.016719 |
|
|||
|
| 8 5 1 5 | 1 8 1 2 | 1 75 | (-) 10561 | -0.015943 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199368
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015883
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 81
|
|||
|
Number of t2 amplitudes : 13764
|
|||
|
Total number of amplitudes in ccsd : 13845
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -106.2632816535845848
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -106.2717340257126750
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -106.2752655246380016
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -106.2752238858190736
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -106.2752121637135048
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -106.2752178778693093
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -106.2752179067034746
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -106.2752178905058855
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -106.2752179081511628
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -106.2752179037591276
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -106.275217903759
|
|||
|
Final 2-norm of the CC vector function: 2.83456282D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -105.9216706147
|
|||
|
|
|||
|
Total RSTAR energy: -106.2632816536
|
|||
|
|
|||
|
Total CCSD energy: -106.2752179038
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 13845
|
|||
|
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 0.6927982661 18.8519997992
|
|||
|
2 0.7129893583 19.4014273655
|
|||
|
3 0.8037940425 21.8723485149
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -105.582419637646481
|
|||
|
@@ 1 2 -105.562228545490470
|
|||
|
@@ 1 3 -105.471423861305468
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8520 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2823 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7177 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0890
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | -0.376604 |
|
|||
|
| 1 1 | 2 3 | 28 | | 0.230950 |
|
|||
|
| 5 5 | 1 2 | 68 | | 0.871331 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.044610 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.041188 |
|
|||
|
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.061482 |
|
|||
|
| 6 5 2 1 | 2 1 1 3 | 44 29 | 7593 | -0.040548 |
|
|||
|
| 7 5 3 1 | 2 1 1 3 | 52 29 | 7973 | -0.040548 |
|
|||
|
| 1 1 5 5 | 2 1 2 2 | 73 72 | 9318 | 0.040569 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196247
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038563
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.4014 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 | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | 0.886268 |
|
|||
|
| 5 5 | 1 2 | 68 | | 0.382864 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.065511 |
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.081108 |
|
|||
|
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.044322 |
|
|||
|
| 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | 0.045033 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9731
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195965
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039974
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8723 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3999 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6001 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5539
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 28 | | 0.936178 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.093550 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.058727 |
|
|||
|
| 1 5 5 1 | 2 1 2 3 | 73 29 | 9275 | 0.051590 |
|
|||
|
| 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.044493 |
|
|||
|
| 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.044493 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9462
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195346
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042896
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 27609
|
|||
|
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 0.6013450030 16.3634299198
|
|||
|
2 0.6876673451 18.7123803360
|
|||
|
3 0.7848908702 21.3579670307
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -105.673872900744271
|
|||
|
@@ 1 2 -105.587550558665470
|
|||
|
@@ 1 3 -105.490327033604586
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.3634 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3968 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1891 % / 0.4141 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.8365
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | 0.660630 |
|
|||
|
| 5 5 | 1 2 | 68 | | 0.706426 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.020306 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9674
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199396
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015533
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7124 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6495 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3223 % / 1.0282 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5467
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | 0.720969 |
|
|||
|
| 1 1 | 2 3 | 28 | | -0.314124 |
|
|||
|
| 5 5 | 1 2 | 68 | | -0.600268 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.039699 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9901
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198645
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023242
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.3580 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6354 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2995 % / 1.0651 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5018
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 28 | | 0.920032 |
|
|||
|
| 5 5 | 1 2 | 68 | | -0.331973 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | -0.030407 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | 0.040688 |
|
|||
|
| 1 1 5 5 | 2 1 2 2 | 73 72 | (-) 9318 | -0.025913 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198631
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023363
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 12208
|
|||
|
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 0.6469301087 17.6038637460
|
|||
|
2 0.6713210271 18.2675743979
|
|||
|
3 1.0561770010 28.7400381677
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -105.628287795016462
|
|||
|
@@ 2 2 -105.603896876611785
|
|||
|
@@ 2 3 -105.219040902766608
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.6039 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2236 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7764 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0478
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 46 | | 0.962220 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.064290 |
|
|||
|
| 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.051542 |
|
|||
|
| 2 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.049067 |
|
|||
|
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.046846 |
|
|||
|
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.044883 |
|
|||
|
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.042120 |
|
|||
|
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.053083 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9715
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196187
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038866
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2676 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7876 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2124 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7686
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 15 | | 0.959543 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.054711 |
|
|||
|
| 4 1 3 1 | 3 10 1 2 | 37 23 | 1203 | -0.042509 |
|
|||
|
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.094220 |
|
|||
|
| 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.043785 |
|
|||
|
| 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.043804 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9686
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195742
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041048
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.7400 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7120 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2880 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7245
|
|||
|
|
|||
|
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 | 22 | | 0.960031 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | 0.055408 |
|
|||
|
| 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.061737 |
|
|||
|
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | 0.057085 |
|
|||
|
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | 0.043663 |
|
|||
|
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.044571 |
|
|||
|
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.042168 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9682
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195665
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041415
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 24363
|
|||
|
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 0.5668060333 15.4235767451
|
|||
|
2 0.6597492146 17.9526893603
|
|||
|
3 1.0332473041 28.1160893746
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -105.708411870442944
|
|||
|
@@ 2 2 -105.615468689174321
|
|||
|
@@ 2 3 -105.241970599701119
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4236 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2477 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1350 % / 0.6172 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4861
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 15 | | -0.244843 |
|
|||
|
| 6 5 | 1 2 | 46 | | 0.936174 |
|
|||
|
| 6 5 | 2 2 | 47 | | -0.226787 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.022570 |
|
|||
|
| 2 5 1 5 | 3 4 1 2 | 3 71 | (-) 3713 | -0.018730 |
|
|||
|
| 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.017960 |
|
|||
|
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.019858 |
|
|||
|
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.020282 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9949
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199246
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017347
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9527 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7371 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2795 % / 0.9834 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8423
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 15 | | 0.957461 |
|
|||
|
| 6 5 | 1 2 | 46 | | 0.226968 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.028802 |
|
|||
|
| 4 1 3 1 | 3 10 1 2 | 37 23 | (-) 1203 | 0.023513 |
|
|||
|
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.030263 |
|
|||
|
| 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.024888 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198733
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022475
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.1161 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7541 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2981 % / 0.9479 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9029
|
|||
|
|
|||
|
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 | 22 | | 0.771218 |
|
|||
|
| 6 5 | 2 2 | 47 | | -0.588416 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 6 8 3 3 | 20 34 | (-) 1769 | -0.023511 |
|
|||
|
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.042335 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9713
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198750
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022324
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 12208
|
|||
|
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 0.6469301088 17.6038637483
|
|||
|
2 0.6713210273 18.2675744032
|
|||
|
3 1.0561770011 28.7400381701
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -105.628287794931040
|
|||
|
@@ 3 2 -105.603896876419000
|
|||
|
@@ 3 3 -105.219040902678728
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.6039 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2236 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7764 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0478
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 46 | | 0.962220 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.064290 |
|
|||
|
| 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.051542 |
|
|||
|
| 3 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.049067 |
|
|||
|
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.042120 |
|
|||
|
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.046846 |
|
|||
|
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.044883 |
|
|||
|
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.053083 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9715
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196187
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038866
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2676 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7876 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2124 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7686
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 15 | | 0.959543 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.054711 |
|
|||
|
| 1 1 3 1 | 13 10 1 2 | 37 23 | 1203 | -0.042509 |
|
|||
|
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.094220 |
|
|||
|
| 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.043804 |
|
|||
|
| 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.043785 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9686
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195742
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041048
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.7400 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7120 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2880 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7245
|
|||
|
|
|||
|
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 | 25 | | 0.960031 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.061737 |
|
|||
|
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | 0.043663 |
|
|||
|
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | 0.057085 |
|
|||
|
| 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | 0.055408 |
|
|||
|
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.044571 |
|
|||
|
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.042168 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9682
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195665
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041415
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 24363
|
|||
|
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 0.5668060333 15.4235767451
|
|||
|
2 0.6597492148 17.9526893659
|
|||
|
3 1.0332473041 28.1160893767
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -105.708411870442674
|
|||
|
@@ 3 2 -105.615468688969187
|
|||
|
@@ 3 3 -105.241970599624537
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4236 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2477 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1350 % / 0.6172 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4861
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 15 | | -0.244843 |
|
|||
|
| 7 5 | 1 2 | 46 | | 0.936174 |
|
|||
|
| 7 5 | 2 2 | 47 | | -0.226787 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.022570 |
|
|||
|
| 3 5 1 5 | 3 4 1 2 | 3 71 | (-) 3713 | -0.018730 |
|
|||
|
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.019858 |
|
|||
|
| 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.017960 |
|
|||
|
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.020282 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9949
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199246
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017347
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9527 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7371 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2795 % / 0.9834 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8423
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 15 | | 0.957461 |
|
|||
|
| 7 5 | 1 2 | 46 | | 0.226968 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.028802 |
|
|||
|
| 1 1 3 1 | 13 10 1 2 | 37 23 | (-) 1203 | 0.023513 |
|
|||
|
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.030263 |
|
|||
|
| 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.024888 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198733
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022475
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.1161 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7541 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2981 % / 0.9479 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9029
|
|||
|
|
|||
|
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 | 25 | | 0.771218 |
|
|||
|
| 7 5 | 2 2 | 47 | | -0.588416 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 5 1 | 6 12 2 3 | 51 38 | (-) 2012 | -0.023511 |
|
|||
|
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.042335 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9713
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198750
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022324
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 10816
|
|||
|
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 1.0428156550 28.3764574476
|
|||
|
2 1.0460512655 28.4645028890
|
|||
|
3 1.2047236497 32.7821980988
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -105.232402248788716
|
|||
|
@@ 4 2 -105.229166638253758
|
|||
|
@@ 4 3 -105.070494254060478
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.3765 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0225 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9775 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9134
|
|||
|
|
|||
|
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 | 17 | | 0.691164 |
|
|||
|
| 3 2 | 1 1 | 10 | | 0.691164 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.045322 |
|
|||
|
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.041891 |
|
|||
|
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.041400 |
|
|||
|
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.045322 |
|
|||
|
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | 0.041891 |
|
|||
|
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.041400 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195982
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039888
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.4645 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9595 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0405 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8733
|
|||
|
|
|||
|
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 | 17 | | -0.691051 |
|
|||
|
| 3 2 | 1 1 | 10 | | 0.691051 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.044993 |
|
|||
|
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.041516 |
|
|||
|
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.044993 |
|
|||
|
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.041516 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9811
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195918
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040202
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.7822 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.5604 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.4396 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8117
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 3 | 7 | | 0.962861 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | 0.076357 |
|
|||
|
| 2 1 3 1 | 4 5 1 2 | 20 18 | 3322 | 0.062328 |
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.103172 |
|
|||
|
| 7 6 1 1 | 2 1 3 3 | 18 17 | 6056 | 0.054187 |
|
|||
|
| 7 6 1 1 | 1 2 3 3 | 17 18 | 6110 | 0.054187 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9764
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193453
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050753
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 21603
|
|||
|
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 1.0294872360 28.0137727186
|
|||
|
2 1.0474982120 28.5038763068
|
|||
|
3 1.1960978688 32.5474786595
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -105.245730667737192
|
|||
|
@@ 4 2 -105.227719691728112
|
|||
|
@@ 4 3 -105.079120035000940
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.0138 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7801 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2947 % / 0.9252 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9986
|
|||
|
|
|||
|
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 | 17 | | 0.699004 |
|
|||
|
| 3 2 | 1 1 | 10 | | 0.699004 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.023338 |
|
|||
|
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.023338 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198776
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022090
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.5039 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6775 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3024 % / 1.0201 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6379
|
|||
|
|
|||
|
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 | 17 | | -0.700794 |
|
|||
|
| 3 2 | 1 1 | 10 | | 0.700794 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.023331 |
|
|||
|
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.023331 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9916
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198673
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.5475 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7850 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2224 % / 0.9927 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0168
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 3 | 7 | | 0.986993 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 3 1 | 4 5 1 2 | 20 18 | (-) 3322 | -0.027438 |
|
|||
|
| 8 1 1 5 | 3 8 2 2 | 6 79 | (-) 10607 | -0.025105 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198781
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022046
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 13617
|
|||
|
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 0.6570755671 17.8799357105
|
|||
|
2 0.7008947966 19.0723176018
|
|||
|
3 0.7759203927 21.1138679232
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -105.618142336688550
|
|||
|
@@ 5 2 -105.574323107131846
|
|||
|
@@ 5 3 -105.499297511018398
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.8799 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9079 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0921 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8412
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 72 | | 0.933042 |
|
|||
|
| 5 1 | 1 3 | 29 | | 0.264092 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.047679 |
|
|||
|
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.059430 |
|
|||
|
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.100734 |
|
|||
|
| 6 6 1 5 | 5 3 1 2 | 5 48 | 9394 | -0.041262 |
|
|||
|
| 7 7 1 5 | 5 3 1 2 | 5 48 | 12309 | -0.041262 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9796
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195865
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040458
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.0723 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3288 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6712 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5175
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 72 | | -0.244821 |
|
|||
|
| 1 5 | 2 2 | 73 | | 0.479655 |
|
|||
|
| 5 1 | 1 3 | 29 | | 0.810547 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.063558 |
|
|||
|
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.057469 |
|
|||
|
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.089112 |
|
|||
|
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.053497 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9824
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195273
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043226
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.1139 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8060 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1940 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7795
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 2 2 | 73 | | 0.852461 |
|
|||
|
| 5 1 | 1 3 | 29 | | -0.455368 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 9 3 1 1 | 67 42 | 3511 | -0.041846 |
|
|||
|
| 6 3 2 3 | 1 4 1 1 | 43 50 | 4159 | -0.041846 |
|
|||
|
| 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | 0.091367 |
|
|||
|
| 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.045806 |
|
|||
|
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.051601 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9750
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195761
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040958
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 27150
|
|||
|
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 0.5939373149 16.1618564716
|
|||
|
2 0.6875115114 18.7081398841
|
|||
|
3 0.7655643338 20.8320652237
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -105.681280588885912
|
|||
|
@@ 5 2 -105.587706392409117
|
|||
|
@@ 5 3 -105.509653569986028
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1619 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4003 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1223 % / 0.4773 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.8745
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 72 | | 0.859215 |
|
|||
|
| 5 1 | 1 3 | 29 | | 0.461175 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 2 3 | 15 28 | (-) 2283 | 0.003447 |
|
|||
|
| 5 1 1 1 | 3 2 2 3 | 17 28 | (-) 2285 | 0.004063 |
|
|||
|
| 5 1 1 1 | 4 2 2 3 | 18 28 | (+) 2286 | -0.003261 |
|
|||
|
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.007910 |
|
|||
|
| 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.004696 |
|
|||
|
| 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.008138 |
|
|||
|
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.008638 |
|
|||
|
| 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.004589 |
|
|||
|
| 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | -0.006406 |
|
|||
|
| 5 1 1 1 | 5 5 1 3 | 5 31 | (+) 2525 | 0.003202 |
|
|||
|
| 5 1 1 1 | 4 5 2 3 | 18 31 | (-) 2538 | 0.003990 |
|
|||
|
| 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | 0.006844 |
|
|||
|
| 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | -0.006050 |
|
|||
|
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.008638 |
|
|||
|
| 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.004589 |
|
|||
|
| 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | 0.003495 |
|
|||
|
| 1 1 5 1 | 11 1 1 2 | 69 14 | (-) 1161 | 0.004340 |
|
|||
|
| 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.009065 |
|
|||
|
| 1 1 5 1 | 11 2 1 3 | 69 28 | (+) 2337 | -0.003567 |
|
|||
|
| 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | 0.009186 |
|
|||
|
| 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | -0.007648 |
|
|||
|
| 1 1 5 1 | 12 6 2 3 | 83 32 | (+) 2687 | -0.003464 |
|
|||
|
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.003751 |
|
|||
|
| 6 2 2 2 | 8 4 1 1 | 50 43 | (-) 3578 | -0.003323 |
|
|||
|
| 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.004839 |
|
|||
|
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.006975 |
|
|||
|
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.005865 |
|
|||
|
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.011067 |
|
|||
|
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.008641 |
|
|||
|
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.014656 |
|
|||
|
| 1 2 5 2 | 5 4 1 1 | 63 43 | (+) 3591 | -0.004332 |
|
|||
|
| 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.005505 |
|
|||
|
| 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.004839 |
|
|||
|
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.006975 |
|
|||
|
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.008641 |
|
|||
|
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.014656 |
|
|||
|
| 5 3 1 3 | 12 5 2 1 | 26 51 | (-) 4226 | -0.003323 |
|
|||
|
| 5 3 1 3 | 11 5 3 1 | 39 51 | (+) 4239 | -0.004332 |
|
|||
|
| 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.005505 |
|
|||
|
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.005865 |
|
|||
|
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.011067 |
|
|||
|
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.003751 |
|
|||
|
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.010553 |
|
|||
|
| 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004316 |
|
|||
|
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | -0.010819 |
|
|||
|
| 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.014018 |
|
|||
|
| 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | -0.009621 |
|
|||
|
| 5 5 1 5 | 14 3 2 2 | 28 70 | (-) 5824 | 0.004257 |
|
|||
|
| 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.003575 |
|
|||
|
| 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.006075 |
|
|||
|
| 7 5 3 5 | 7 5 1 2 | 57 72 | (+) 6021 | -0.004323 |
|
|||
|
| 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | -0.009152 |
|
|||
|
| 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.006414 |
|
|||
|
| 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.006765 |
|
|||
|
| 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.003863 |
|
|||
|
| 7 5 3 5 | 1 7 1 2 | 51 74 | (-) 6183 | -0.004195 |
|
|||
|
| 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.009475 |
|
|||
|
| 1 5 5 5 | 11 2 1 2 | 69 69 | (-) 5781 | 0.003658 |
|
|||
|
| 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.007463 |
|
|||
|
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.010553 |
|
|||
|
| 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004316 |
|
|||
|
| 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | -0.007001 |
|
|||
|
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.007915 |
|
|||
|
| 6 2 1 1 | 4 3 1 2 | 4 10 | (-) 7303 | -0.004193 |
|
|||
|
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.003335 |
|
|||
|
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.007470 |
|
|||
|
| 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.008144 |
|
|||
|
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.008592 |
|
|||
|
| 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.003913 |
|
|||
|
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.004514 |
|
|||
|
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.005223 |
|
|||
|
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.009657 |
|
|||
|
| 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | -0.007601 |
|
|||
|
| 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.007706 |
|
|||
|
| 5 6 2 5 | 6 2 1 2 | 30 47 | (-) 9364 | 0.003567 |
|
|||
|
| 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | -0.008779 |
|
|||
|
| 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | -0.003515 |
|
|||
|
| 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.004374 |
|
|||
|
| 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.005330 |
|
|||
|
| 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.004486 |
|
|||
|
| 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.004052 |
|
|||
|
| 5 6 2 5 | 4 6 1 2 | 28 51 | (-) 9582 | 0.003109 |
|
|||
|
| 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | 0.005330 |
|
|||
|
| 7 3 1 1 | 7 3 1 2 | 7 10 | (-) 10221 | -0.004193 |
|
|||
|
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.003335 |
|
|||
|
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.007470 |
|
|||
|
| 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.008144 |
|
|||
|
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.008592 |
|
|||
|
| 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.003913 |
|
|||
|
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.004514 |
|
|||
|
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.005223 |
|
|||
|
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.009657 |
|
|||
|
| 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | -0.007601 |
|
|||
|
| 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.007706 |
|
|||
|
| 5 7 3 5 | 3 2 1 2 | 30 47 | (-) 12279 | 0.003567 |
|
|||
|
| 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | 0.005330 |
|
|||
|
| 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | -0.008779 |
|
|||
|
| 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | -0.003515 |
|
|||
|
| 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.004374 |
|
|||
|
| 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.005330 |
|
|||
|
| 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.004486 |
|
|||
|
| 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.004052 |
|
|||
|
| 5 7 3 5 | 4 6 1 2 | 31 51 | (-) 12500 | 0.003109 |
|
|||
|
| 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | 0.004374 |
|
|||
|
| 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | 0.004374 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
|
|||
|
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 : 18.7081 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8347 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2228 % / 0.9425 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2096
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 72 | | -0.457182 |
|
|||
|
| 1 5 | 2 2 | 73 | | 0.562779 |
|
|||
|
| 5 1 | 1 3 | 29 | | 0.674633 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.031483 |
|
|||
|
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.027019 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9913
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198831
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021590
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.8321 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6725 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2756 % / 1.0519 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6216
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 2 2 | 73 | | 0.804764 |
|
|||
|
| 5 1 | 1 3 | 29 | | -0.544691 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.036263 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9724
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198668
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023043
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 12200
|
|||
|
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 0.6207485066 16.8914261113
|
|||
|
2 0.6586699462 17.9233209737
|
|||
|
3 1.1001815431 29.9374626704
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -105.654469397143373
|
|||
|
@@ 6 2 -105.616547957554090
|
|||
|
@@ 6 3 -105.175036360645947
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8914 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9731 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0269 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8819
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 49 | | 0.806955 |
|
|||
|
| 6 1 | 1 3 | 17 | | -0.547569 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.062617 |
|
|||
|
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.052979 |
|
|||
|
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.059701 |
|
|||
|
| 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.044384 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9815
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195932
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040134
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9233 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2736 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7264 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0829
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 49 | | 0.557508 |
|
|||
|
| 6 1 | 1 3 | 17 | | 0.784608 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.045477 |
|
|||
|
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.041369 |
|
|||
|
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.062003 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9665
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196238
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038608
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.9375 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9090 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0910 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3177
|
|||
|
|
|||
|
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 | 25 | | 0.806989 |
|
|||
|
| 6 1 | 2 3 | 18 | | 0.516331 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.053972 |
|
|||
|
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.060724 |
|
|||
|
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | 0.070904 |
|
|||
|
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.060530 |
|
|||
|
| 2 1 5 1 | 5 10 1 3 | 46 36 | 6423 | 0.054218 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9675
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194843
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045126
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 24345
|
|||
|
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 0.5933741243 16.1465312762
|
|||
|
2 0.6416167252 17.4592792246
|
|||
|
3 1.0748727658 29.2487758073
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -105.681843779471819
|
|||
|
@@ 6 2 -105.633601178571581
|
|||
|
@@ 6 3 -105.200345137948133
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1465 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1162 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1669 % / 0.7169 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5901
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 49 | | -0.544471 |
|
|||
|
| 6 1 | 1 3 | 17 | | 0.806835 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.026246 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9737
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199114
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018802
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4593 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9155 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1980 % / 0.8865 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5503
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 49 | | 0.827185 |
|
|||
|
| 6 1 | 1 3 | 17 | | 0.518234 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.023641 |
|
|||
|
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.033947 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9770
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198913
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020828
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.2488 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5269 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2648 % / 1.2083 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1782
|
|||
|
|
|||
|
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 | 25 | | -0.378871 |
|
|||
|
| 6 1 | 1 3 | 17 | | 0.229064 |
|
|||
|
| 6 1 | 2 3 | 18 | | 0.875432 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | -0.048608 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9822
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198521
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024274
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 12200
|
|||
|
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 0.6207485067 16.8914261134
|
|||
|
2 0.6586699463 17.9233209758
|
|||
|
3 1.1001815432 29.9374626732
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -105.654469397065611
|
|||
|
@@ 7 2 -105.616547957476641
|
|||
|
@@ 7 3 -105.175036360543075
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8914 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9731 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0269 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8819
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 49 | | 0.806955 |
|
|||
|
| 7 1 | 1 3 | 17 | | -0.547569 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.062617 |
|
|||
|
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.052979 |
|
|||
|
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.059701 |
|
|||
|
| 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.044384 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9815
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195932
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040134
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9233 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2736 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7264 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0829
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 49 | | 0.557508 |
|
|||
|
| 7 1 | 1 3 | 17 | | 0.784608 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.045477 |
|
|||
|
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.041369 |
|
|||
|
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.062003 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9665
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196238
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038608
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.9375 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9090 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0910 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3177
|
|||
|
|
|||
|
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 | 28 | | 0.806989 |
|
|||
|
| 7 1 | 2 3 | 18 | | 0.516331 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.053972 |
|
|||
|
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.060724 |
|
|||
|
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.060530 |
|
|||
|
| 7 2 1 2 | 6 2 2 1 | 14 41 | 8261 | 0.054218 |
|
|||
|
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | 0.070904 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9675
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194843
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045126
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 24345
|
|||
|
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 0.5933741243 16.1465312759
|
|||
|
2 0.6416167253 17.4592792282
|
|||
|
3 1.0748727659 29.2487758089
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -105.681843779483216
|
|||
|
@@ 7 2 -105.633601178441097
|
|||
|
@@ 7 3 -105.200345137891105
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1465 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1162 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1669 % / 0.7169 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5901
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 49 | | -0.544471 |
|
|||
|
| 7 1 | 1 3 | 17 | | 0.806835 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.026246 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9737
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199114
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018802
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4593 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9155 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1980 % / 0.8865 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5503
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 49 | | 0.827185 |
|
|||
|
| 7 1 | 1 3 | 17 | | 0.518234 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.023641 |
|
|||
|
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.033947 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9770
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198913
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020828
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.2488 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5269 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2648 % / 1.2083 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1782
|
|||
|
|
|||
|
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 | 28 | | -0.378871 |
|
|||
|
| 7 1 | 1 3 | 17 | | 0.229064 |
|
|||
|
| 7 1 | 2 3 | 18 | | 0.875432 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | -0.048608 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9822
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198521
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024274
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 10808
|
|||
|
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 1.0130221549 27.5657350710
|
|||
|
2 1.0149736959 27.6188392032
|
|||
|
3 1.1847043694 32.2374457719
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -105.262195748828375
|
|||
|
@@ 8 2 -105.260244207818815
|
|||
|
@@ 8 3 -105.090513534324643
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.5657 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8760 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1240 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8216
|
|||
|
|
|||
|
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 | 18 | | 0.673109 |
|
|||
|
| 7 2 | 1 1 | 10 | | 0.673109 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.049934 |
|
|||
|
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.049934 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9545
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195833
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040616
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.6188 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7613 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2387 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4659
|
|||
|
|
|||
|
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 | 18 | | 0.673705 |
|
|||
|
| 7 2 | 1 1 | 10 | | -0.673705 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | 0.009050 |
|
|||
|
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | 0.011443 |
|
|||
|
| 6 3 2 2 | 5 6 1 1 | 47 15 | 1223 | -0.007952 |
|
|||
|
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | 0.009767 |
|
|||
|
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | 0.007757 |
|
|||
|
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.008181 |
|
|||
|
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | -0.008839 |
|
|||
|
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | 0.007757 |
|
|||
|
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | 0.010293 |
|
|||
|
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | -0.011443 |
|
|||
|
| 5 2 1 3 | 13 2 2 1 | 27 18 | 1455 | 0.007952 |
|
|||
|
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | -0.009767 |
|
|||
|
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.008181 |
|
|||
|
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | 0.008839 |
|
|||
|
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | -0.007757 |
|
|||
|
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | -0.007757 |
|
|||
|
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | -0.010293 |
|
|||
|
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | -0.009050 |
|
|||
|
| 6 3 1 1 | 1 2 1 2 | 1 9 | 2877 | 0.007986 |
|
|||
|
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | 0.008394 |
|
|||
|
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | 0.019142 |
|
|||
|
| 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | -0.012918 |
|
|||
|
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.019142 |
|
|||
|
| 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | -0.012918 |
|
|||
|
| 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | -0.007703 |
|
|||
|
| 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.007703 |
|
|||
|
| 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | -0.014546 |
|
|||
|
| 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | 0.016692 |
|
|||
|
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.011844 |
|
|||
|
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | -0.021436 |
|
|||
|
| 5 3 2 1 | 8 2 1 2 | 32 9 | 2908 | -0.007685 |
|
|||
|
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.007723 |
|
|||
|
| 2 3 5 1 | 6 1 2 2 | 54 8 | 2875 | -0.009132 |
|
|||
|
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | 0.008823 |
|
|||
|
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | 0.011606 |
|
|||
|
| 2 3 5 1 | 7 2 1 3 | 48 16 | 3309 | 0.007649 |
|
|||
|
| 2 3 5 1 | 1 2 2 3 | 49 16 | 3310 | 0.007267 |
|
|||
|
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.011606 |
|
|||
|
| 2 4 5 2 | 5 3 2 1 | 53 24 | 3754 | -0.009378 |
|
|||
|
| 2 1 5 3 | 3 1 2 1 | 51 25 | 3807 | 0.010612 |
|
|||
|
| 2 1 5 3 | 1 2 2 1 | 49 26 | 3860 | 0.014354 |
|
|||
|
| 2 1 5 3 | 2 2 2 1 | 50 26 | 3861 | -0.009443 |
|
|||
|
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | -0.011896 |
|
|||
|
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | -0.014354 |
|
|||
|
| 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | 0.009443 |
|
|||
|
| 7 2 1 1 | 1 2 1 2 | 1 9 | 5792 | -0.007986 |
|
|||
|
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | -0.008394 |
|
|||
|
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.019142 |
|
|||
|
| 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | -0.012918 |
|
|||
|
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | -0.019142 |
|
|||
|
| 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | 0.012918 |
|
|||
|
| 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.007703 |
|
|||
|
| 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | 0.007703 |
|
|||
|
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | -0.011606 |
|
|||
|
| 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | 0.014546 |
|
|||
|
| 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | -0.016692 |
|
|||
|
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | -0.011844 |
|
|||
|
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | 0.021436 |
|
|||
|
| 5 2 3 1 | 5 2 1 2 | 32 9 | 5823 | 0.007685 |
|
|||
|
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.007723 |
|
|||
|
| 3 2 5 1 | 6 1 2 2 | 54 8 | 5790 | 0.009132 |
|
|||
|
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | -0.008823 |
|
|||
|
| 3 2 5 1 | 4 2 1 3 | 45 16 | 6221 | -0.007649 |
|
|||
|
| 3 2 5 1 | 5 2 1 3 | 46 16 | 6222 | -0.007267 |
|
|||
|
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.011606 |
|
|||
|
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | 0.014354 |
|
|||
|
| 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | -0.009443 |
|
|||
|
| 3 1 5 2 | 6 6 1 1 | 47 27 | 6828 | 0.009378 |
|
|||
|
| 3 1 5 2 | 4 7 1 1 | 45 28 | 6881 | -0.010612 |
|
|||
|
| 3 1 5 2 | 2 8 1 1 | 43 29 | 6934 | 0.014354 |
|
|||
|
| 3 1 5 2 | 3 8 1 1 | 44 29 | 6935 | -0.009443 |
|
|||
|
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | 0.011896 |
|
|||
|
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.011443 |
|
|||
|
| 8 1 1 1 | 2 12 1 2 | 2 25 | 9012 | 0.010164 |
|
|||
|
| 8 1 1 1 | 2 12 2 2 | 5 25 | 9015 | -0.007952 |
|
|||
|
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.027436 |
|
|||
|
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | 0.010910 |
|
|||
|
| 8 1 1 1 | 3 13 1 2 | 3 26 | 9044 | 0.014453 |
|
|||
|
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | -0.007757 |
|
|||
|
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | -0.034578 |
|
|||
|
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.025705 |
|
|||
|
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.009767 |
|
|||
|
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.017040 |
|
|||
|
| 7 1 2 1 | 7 12 1 2 | 16 25 | 9026 | 0.018136 |
|
|||
|
| 7 1 2 1 | 8 12 1 2 | 17 25 | 9027 | -0.009615 |
|
|||
|
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.034498 |
|
|||
|
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.034634 |
|
|||
|
| 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.019179 |
|
|||
|
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | 0.010293 |
|
|||
|
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.017175 |
|
|||
|
| 4 1 5 1 | 2 11 2 2 | 30 24 | 9009 | -0.008638 |
|
|||
|
| 4 1 5 1 | 3 11 2 2 | 31 24 | 9010 | 0.008491 |
|
|||
|
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | 0.015714 |
|
|||
|
| 4 1 5 1 | 2 12 1 2 | 27 25 | 9037 | 0.014692 |
|
|||
|
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | 0.007757 |
|
|||
|
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | 0.007825 |
|
|||
|
| 4 1 5 1 | 1 13 1 2 | 26 26 | 9067 | -0.012975 |
|
|||
|
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.007657 |
|
|||
|
| 8 2 1 2 | 2 7 1 1 | 2 46 | 9663 | -0.007952 |
|
|||
|
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.034578 |
|
|||
|
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.025705 |
|
|||
|
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.009767 |
|
|||
|
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.017040 |
|
|||
|
| 7 2 2 2 | 4 7 1 1 | 13 46 | 9674 | -0.018136 |
|
|||
|
| 7 2 2 2 | 5 7 1 1 | 14 46 | 9675 | 0.009615 |
|
|||
|
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.027436 |
|
|||
|
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | -0.010910 |
|
|||
|
| 6 2 3 2 | 7 7 1 1 | 24 46 | 9685 | -0.014453 |
|
|||
|
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | 0.007757 |
|
|||
|
| 4 2 5 2 | 2 6 1 1 | 27 45 | 9657 | 0.008638 |
|
|||
|
| 4 2 5 2 | 3 6 1 1 | 28 45 | 9658 | -0.008491 |
|
|||
|
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.011443 |
|
|||
|
| 4 2 5 2 | 2 6 2 1 | 30 45 | 9660 | -0.010164 |
|
|||
|
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.034498 |
|
|||
|
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | -0.015714 |
|
|||
|
| 4 2 5 2 | 3 7 2 1 | 31 46 | 9692 | -0.014692 |
|
|||
|
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | -0.007757 |
|
|||
|
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | -0.007825 |
|
|||
|
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.034634 |
|
|||
|
| 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.019179 |
|
|||
|
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.010293 |
|
|||
|
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.017175 |
|
|||
|
| 6 3 3 3 | 6 1 1 1 | 23 47 | 9715 | 0.012975 |
|
|||
|
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.007657 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9663
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196735
|
|||
|
|
|||
|
Printed all double excitations greater than 0.007199
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.2374 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6168 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3832 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6706
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 2 | 29 | | 0.975560 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 8 2 5 | 8 2 1 1 | 50 25 | 2066 | 0.048596 |
|
|||
|
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | 0.062257 |
|
|||
|
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.062257 |
|
|||
|
| 8 5 1 5 | 1 8 1 2 | 1 75 | 10561 | 0.046916 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9819
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195568
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041872
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 21585
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.9913172492 26.9751145428
|
|||
|
2 1.0124621008 27.5504952229
|
|||
|
3 1.1653137128 31.7097991636
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -105.283900654526008
|
|||
|
@@ 8 2 -105.262755802958893
|
|||
|
@@ 8 3 -105.109904190978682
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.9751 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0690 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2241 % / 0.7068 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3157
|
|||
|
|
|||
|
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 | 18 | | 0.666876 |
|
|||
|
| 6 3 | 2 1 | 19 | | -0.200834 |
|
|||
|
| 7 2 | 1 1 | 10 | | 0.666876 |
|
|||
|
| 7 2 | 2 1 | 11 | | -0.200834 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004174 |
|
|||
|
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004232 |
|
|||
|
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004232 |
|
|||
|
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | -0.009345 |
|
|||
|
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.006768 |
|
|||
|
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004174 |
|
|||
|
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | -0.004180 |
|
|||
|
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009399 |
|
|||
|
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.006445 |
|
|||
|
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.006690 |
|
|||
|
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.006236 |
|
|||
|
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.003984 |
|
|||
|
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.007693 |
|
|||
|
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.006378 |
|
|||
|
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.006334 |
|
|||
|
| 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.004144 |
|
|||
|
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.010758 |
|
|||
|
| 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | 0.004144 |
|
|||
|
| 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | 0.004420 |
|
|||
|
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004471 |
|
|||
|
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005044 |
|
|||
|
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.011988 |
|
|||
|
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | 0.004092 |
|
|||
|
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.006912 |
|
|||
|
| 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.004612 |
|
|||
|
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005438 |
|
|||
|
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.006630 |
|
|||
|
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004254 |
|
|||
|
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | -0.004180 |
|
|||
|
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.006690 |
|
|||
|
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.006236 |
|
|||
|
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009399 |
|
|||
|
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.006445 |
|
|||
|
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.003984 |
|
|||
|
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005044 |
|
|||
|
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.007693 |
|
|||
|
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.006378 |
|
|||
|
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.006334 |
|
|||
|
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.010758 |
|
|||
|
| 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | 0.004420 |
|
|||
|
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004471 |
|
|||
|
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.006912 |
|
|||
|
| 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.004612 |
|
|||
|
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.006630 |
|
|||
|
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004254 |
|
|||
|
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.011988 |
|
|||
|
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | 0.004092 |
|
|||
|
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005438 |
|
|||
|
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.005854 |
|
|||
|
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.005365 |
|
|||
|
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.005052 |
|
|||
|
| 8 1 1 1 | 2 12 2 2 | 5 25 | (-) 9015 | -0.003917 |
|
|||
|
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.013556 |
|
|||
|
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005451 |
|
|||
|
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.007124 |
|
|||
|
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.003914 |
|
|||
|
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.012866 |
|
|||
|
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.016804 |
|
|||
|
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.008981 |
|
|||
|
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.012607 |
|
|||
|
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.004867 |
|
|||
|
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.006126 |
|
|||
|
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.008377 |
|
|||
|
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.007244 |
|
|||
|
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.008861 |
|
|||
|
| 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | -0.004751 |
|
|||
|
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | -0.016261 |
|
|||
|
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.016926 |
|
|||
|
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.009387 |
|
|||
|
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005260 |
|
|||
|
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.008505 |
|
|||
|
| 4 1 5 1 | 2 11 2 2 | 30 24 | (-) 9009 | -0.004227 |
|
|||
|
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.004239 |
|
|||
|
| 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.004196 |
|
|||
|
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006873 |
|
|||
|
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.007115 |
|
|||
|
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.006295 |
|
|||
|
| 8 2 1 2 | 2 7 1 1 | 2 46 | (-) 9663 | 0.003917 |
|
|||
|
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.012866 |
|
|||
|
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.016804 |
|
|||
|
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.008981 |
|
|||
|
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.012607 |
|
|||
|
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.004867 |
|
|||
|
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | 0.006126 |
|
|||
|
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.008377 |
|
|||
|
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.007244 |
|
|||
|
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.008861 |
|
|||
|
| 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | -0.004751 |
|
|||
|
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | 0.009345 |
|
|||
|
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.013556 |
|
|||
|
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005451 |
|
|||
|
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.006768 |
|
|||
|
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.007124 |
|
|||
|
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.003914 |
|
|||
|
| 4 2 5 2 | 2 6 1 1 | 27 45 | (-) 9657 | -0.004227 |
|
|||
|
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.004239 |
|
|||
|
| 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.004196 |
|
|||
|
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.005854 |
|
|||
|
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.005365 |
|
|||
|
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | 0.005052 |
|
|||
|
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | -0.016261 |
|
|||
|
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006873 |
|
|||
|
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.007115 |
|
|||
|
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.016926 |
|
|||
|
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.009387 |
|
|||
|
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.005260 |
|
|||
|
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.008505 |
|
|||
|
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | -0.006295 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9884
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199067
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003859
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.5505 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6801 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2680 % / 1.0519 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6466
|
|||
|
|
|||
|
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 | 18 | | -0.679676 |
|
|||
|
| 7 2 | 1 1 | 10 | | 0.679676 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.026510 |
|
|||
|
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.026510 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9619
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198676
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022977
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.7098 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5958 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1292 % / 1.2750 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3793
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 2 | 29 | | 0.981244 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.037332 |
|
|||
|
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.037332 |
|
|||
|
| 8 5 1 5 | 1 8 1 2 | 1 75 | (-) 10561 | -0.024071 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9830
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198591
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023700
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 81
|
|||
|
Number of t2 amplitudes : 13764
|
|||
|
Total number of amplitudes in ccsd : 13845
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -106.2752179037591276
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -106.2827881680406534
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -106.2829529224734557
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -106.2830708156847663
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -106.2830818997203579
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -106.2830790699224224
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -106.2830792969691487
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -106.2830793716101851
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -106.2830793586580853
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -106.2830793591996752
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -106.283079359200
|
|||
|
Final 2-norm of the CC vector function: 7.15467616D-08
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -105.9216706147
|
|||
|
|
|||
|
Total RSTAR energy: -106.2752179038
|
|||
|
|
|||
|
Total CC3 energy: -106.2830793592
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 13845
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.803794
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6920829516 18.8325351023
|
|||
|
2 0.7110053102 19.3474386701
|
|||
|
3 0.8018969913 21.8207271259
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -105.590996407558123
|
|||
|
@@ 1 2 -105.572074049037866
|
|||
|
@@ 1 3 -105.481182367941457
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8325 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4442 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5558 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5771
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | -0.388997 |
|
|||
|
| 1 1 | 2 3 | 28 | | 0.229817 |
|
|||
|
| 5 5 | 1 2 | 68 | | 0.861499 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.048390 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.045867 |
|
|||
|
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.069319 |
|
|||
|
| 6 5 2 1 | 2 1 1 3 | 44 29 | 7593 | -0.044676 |
|
|||
|
| 7 5 3 1 | 2 1 1 3 | 52 29 | 7973 | -0.044676 |
|
|||
|
| 1 1 5 5 | 2 1 2 2 | 73 72 | 9318 | 0.044451 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9806
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195391
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042689
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.3474 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0781 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9219 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3951
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | 0.870994 |
|
|||
|
| 5 5 | 1 2 | 68 | | 0.407255 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.076675 |
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.094923 |
|
|||
|
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.047464 |
|
|||
|
| 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | 0.047975 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9716
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195016
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044371
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8207 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2034 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.7966 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0313
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 28 | | 0.931353 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.109668 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.069111 |
|
|||
|
| 1 5 5 1 | 2 1 2 3 | 73 29 | 9275 | 0.057508 |
|
|||
|
| 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.048615 |
|
|||
|
| 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.048615 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9446
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194117
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048152
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.801897
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.692081 18.832477
|
|||
|
2 0.711003 19.347367
|
|||
|
3 0.801896 21.820692
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -105.481183667134317
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8325 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4442 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5558 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5771
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | -0.389014 |
|
|||
|
| 1 1 | 2 3 | 28 | | 0.229819 |
|
|||
|
| 5 5 | 1 2 | 68 | | 0.861491 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.048388 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.045867 |
|
|||
|
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.069318 |
|
|||
|
| 6 5 2 1 | 2 1 1 3 | 44 29 | 7593 | -0.044676 |
|
|||
|
| 7 5 3 1 | 2 1 1 3 | 52 29 | 7973 | -0.044676 |
|
|||
|
| 1 1 5 5 | 2 1 2 2 | 73 72 | 9318 | 0.044452 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9806
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195391
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042689
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.3474 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0781 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9219 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3951
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | 0.870995 |
|
|||
|
| 5 5 | 1 2 | 68 | | 0.407253 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.076675 |
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.094923 |
|
|||
|
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.047464 |
|
|||
|
| 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | 0.047975 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9716
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195016
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044371
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8207 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2034 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.7966 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0313
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 28 | | 0.931353 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.109668 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.069111 |
|
|||
|
| 1 5 5 1 | 2 1 2 3 | 73 29 | 9275 | 0.057508 |
|
|||
|
| 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.048615 |
|
|||
|
| 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.048615 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9446
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194117
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048152
|
|||
|
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= 0.711003
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.692072 18.832243
|
|||
|
2 0.710988 19.346963
|
|||
|
|
|||
|
Converged root to diff. 0.000015 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -105.572091533884958
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8322 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4685 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5315 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5899
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | -0.388100 |
|
|||
|
| 1 1 | 2 3 | 28 | | 0.229799 |
|
|||
|
| 5 5 | 1 2 | 68 | | 0.862042 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.048322 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.045713 |
|
|||
|
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.069084 |
|
|||
|
| 6 5 2 1 | 2 1 1 3 | 44 29 | 7593 | -0.044597 |
|
|||
|
| 7 5 3 1 | 2 1 1 3 | 52 29 | 7973 | -0.044597 |
|
|||
|
| 1 1 5 5 | 2 1 2 2 | 73 72 | 9318 | 0.044349 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9807
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195416
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042575
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.3470 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1058 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8942 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4082
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | 0.871973 |
|
|||
|
| 5 5 | 1 2 | 68 | | 0.405482 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.076345 |
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.094386 |
|
|||
|
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.047355 |
|
|||
|
| 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | 0.047925 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9716
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195044
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044246
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.692072
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.692073 18.832260
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -105.591006504047698
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8323 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4729 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5271 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5923
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | -0.388121 |
|
|||
|
| 1 1 | 2 3 | 28 | | 0.229822 |
|
|||
|
| 5 5 | 1 2 | 68 | | 0.862053 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.048291 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.045686 |
|
|||
|
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.069033 |
|
|||
|
| 6 5 2 1 | 2 1 1 3 | 44 29 | 7593 | -0.044578 |
|
|||
|
| 7 5 3 1 | 2 1 1 3 | 52 29 | 7973 | -0.044578 |
|
|||
|
| 1 1 5 5 | 2 1 2 2 | 73 72 | 9318 | 0.044333 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9807
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195420
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042554
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 27609
|
|||
|
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= 0.784891
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6021203636 16.3845285556
|
|||
|
2 0.6868195333 18.6893102045
|
|||
|
3 0.7837345047 21.3265007249
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -105.680958995561483
|
|||
|
@@ 1 2 -105.596259825865346
|
|||
|
@@ 1 3 -105.499344854541363
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.3845 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2782 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2420 % / 0.4799 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.7275
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | 0.664132 |
|
|||
|
| 5 5 | 1 2 | 68 | | 0.702670 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.024412 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9672
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199277
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016992
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6893 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2709 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4160 % / 1.3131 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5388
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | 0.712086 |
|
|||
|
| 1 1 | 2 3 | 28 | | -0.309938 |
|
|||
|
| 5 5 | 1 2 | 68 | | -0.609928 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.026434 |
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.047583 |
|
|||
|
| 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | -0.026605 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9893
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198263
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026299
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.3265 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2681 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3802 % / 1.3517 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5326
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 28 | | 0.920031 |
|
|||
|
| 5 5 | 1 2 | 68 | | -0.328024 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | -0.036637 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | 0.047630 |
|
|||
|
| 1 1 5 5 | 2 1 2 2 | 73 72 | (-) 9318 | -0.028701 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198261
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026320
|
|||
|
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= 0.783735
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.602119 16.384490
|
|||
|
2 0.686817 18.689237
|
|||
|
3 0.783732 21.326429
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -105.499347478056535
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.3845 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2782 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2420 % / 0.4799 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.7275
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | 0.664134 |
|
|||
|
| 5 5 | 1 2 | 68 | | 0.702668 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.024412 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9672
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199277
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016992
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6892 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2709 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4160 % / 1.3131 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5388
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | 0.712085 |
|
|||
|
| 1 1 | 2 3 | 28 | | -0.309939 |
|
|||
|
| 5 5 | 1 2 | 68 | | -0.609929 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.026434 |
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.047583 |
|
|||
|
| 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | -0.026605 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9893
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198263
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026299
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.3264 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2681 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3802 % / 1.3517 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5326
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 28 | | 0.920031 |
|
|||
|
| 5 5 | 1 2 | 68 | | -0.328023 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | -0.036637 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | 0.047630 |
|
|||
|
| 1 1 5 5 | 2 1 2 2 | 73 72 | (-) 9318 | -0.028701 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198261
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026320
|
|||
|
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= 0.686817
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.602072 16.383206
|
|||
|
2 0.686819 18.689299
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -105.596260239604646
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.3832 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2815 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2403 % / 0.4782 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.7552
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | 0.664052 |
|
|||
|
| 5 5 | 1 2 | 68 | | 0.702771 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.024275 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9672
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199280
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016952
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6893 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2827 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4132 % / 1.3041 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5652
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | 0.712324 |
|
|||
|
| 1 1 | 2 3 | 28 | | -0.310019 |
|
|||
|
| 5 5 | 1 2 | 68 | | -0.609704 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.026294 |
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.047301 |
|
|||
|
| 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | -0.026480 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9894
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198275
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026209
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.602072
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.602034 16.382187
|
|||
|
|
|||
|
Converged root to diff. 0.000037 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -105.681045043886741
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.3822 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2843 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2388 % / 0.4769 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.7781
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | 0.664068 |
|
|||
|
| 5 5 | 1 2 | 68 | | 0.702779 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.024153 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9672
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199283
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016920
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 12208
|
|||
|
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= 1.056177
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6471277228 17.6092410989
|
|||
|
2 0.6703425530 18.2409487608
|
|||
|
3 1.0537740971 28.6746518264
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -105.635951636366940
|
|||
|
@@ 2 2 -105.612736806241756
|
|||
|
@@ 2 3 -105.229305262108696
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.6092 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4279 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5721 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5685
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 46 | | 0.956316 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.075859 |
|
|||
|
| 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.058941 |
|
|||
|
| 2 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.053040 |
|
|||
|
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.054043 |
|
|||
|
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.048987 |
|
|||
|
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.046248 |
|
|||
|
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.060465 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9683
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195374
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042765
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2409 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6150 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3850 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1917
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 15 | | 0.954860 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.065562 |
|
|||
|
| 4 1 3 1 | 3 10 1 2 | 37 23 | 1203 | -0.047418 |
|
|||
|
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.113406 |
|
|||
|
| 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.047895 |
|
|||
|
| 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.048168 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9674
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194540
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046411
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.6747 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4296 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5704 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1173
|
|||
|
|
|||
|
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 | 22 | | 0.953800 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | 0.066707 |
|
|||
|
| 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.073409 |
|
|||
|
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | 0.065512 |
|
|||
|
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | 0.051542 |
|
|||
|
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.054658 |
|
|||
|
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.054275 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9656
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194350
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047204
|
|||
|
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= 1.053774
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.647126 17.609193
|
|||
|
2 0.670341 18.240899
|
|||
|
3 1.053772 28.674607
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -105.229306899102895
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.6092 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4279 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5721 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5685
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 46 | | 0.956315 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.075859 |
|
|||
|
| 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.058941 |
|
|||
|
| 2 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.053040 |
|
|||
|
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.054043 |
|
|||
|
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.048987 |
|
|||
|
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.046248 |
|
|||
|
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.060465 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9683
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195374
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042765
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2409 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6150 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3850 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1917
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 15 | | 0.954854 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.065561 |
|
|||
|
| 4 1 3 1 | 3 10 1 2 | 37 23 | 1203 | -0.047417 |
|
|||
|
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.113406 |
|
|||
|
| 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.047895 |
|
|||
|
| 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.048167 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9674
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194540
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046411
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.6746 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4296 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5704 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1173
|
|||
|
|
|||
|
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 | 22 | | 0.953800 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | 0.066707 |
|
|||
|
| 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.073409 |
|
|||
|
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | 0.065512 |
|
|||
|
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | 0.051542 |
|
|||
|
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.054658 |
|
|||
|
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.054275 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9656
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194350
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047204
|
|||
|
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= 0.670341
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.646992 17.605542
|
|||
|
2 0.670339 18.240853
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -105.612740339323821
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.6055 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5167 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4833 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6157
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 46 | | 0.956671 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.074393 |
|
|||
|
| 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.057943 |
|
|||
|
| 2 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.052617 |
|
|||
|
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.053260 |
|
|||
|
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.048639 |
|
|||
|
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.045893 |
|
|||
|
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.059640 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9684
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195465
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042348
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2409 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7629 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2371 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2538
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 15 | | 0.954706 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.063959 |
|
|||
|
| 4 1 3 1 | 3 10 1 2 | 37 23 | 1203 | -0.046800 |
|
|||
|
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.110797 |
|
|||
|
| 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.047555 |
|
|||
|
| 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.047799 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9667
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194692
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045769
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.646992
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.646987 17.605407
|
|||
|
|
|||
|
Converged root to diff. 0.000005 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -105.636092522032826
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.6054 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5210 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4790 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6181
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 46 | | 0.956694 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.074328 |
|
|||
|
| 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.057899 |
|
|||
|
| 2 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.052593 |
|
|||
|
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.053224 |
|
|||
|
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.048622 |
|
|||
|
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.045875 |
|
|||
|
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.059600 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9684
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195470
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042327
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 24363
|
|||
|
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= 1.033247
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5679635266 15.4550737407
|
|||
|
2 0.6593056152 17.9406184073
|
|||
|
3 1.0314360656 28.0668030690
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -105.715115832558354
|
|||
|
@@ 2 2 -105.623773743986874
|
|||
|
@@ 2 3 -105.251643293603195
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4551 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1044 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1616 % / 0.7339 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5196
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 15 | | -0.241296 |
|
|||
|
| 6 5 | 1 2 | 46 | | 0.935868 |
|
|||
|
| 6 5 | 2 2 | 47 | | -0.228679 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.026294 |
|
|||
|
| 2 5 1 5 | 3 4 1 2 | 3 71 | (-) 3713 | -0.021258 |
|
|||
|
| 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.019524 |
|
|||
|
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.021751 |
|
|||
|
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.023289 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9944
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199102
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018927
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9406 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3875 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3617 % / 1.2509 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8112
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 15 | | 0.956701 |
|
|||
|
| 6 5 | 1 2 | 46 | | 0.222849 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.034329 |
|
|||
|
| 4 1 3 1 | 3 10 1 2 | 37 23 | (-) 1203 | 0.026217 |
|
|||
|
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.036366 |
|
|||
|
| 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.027491 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9843
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198381
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025397
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.0668 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2881 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4195 % / 1.2924 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5773
|
|||
|
|
|||
|
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 | 22 | | 0.765129 |
|
|||
|
| 6 5 | 2 2 | 47 | | -0.593121 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 6 8 3 3 | 20 34 | (-) 1769 | -0.027865 |
|
|||
|
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.057232 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9702
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198281
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026168
|
|||
|
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= 1.031436
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.567961 15.455006
|
|||
|
2 0.659301 17.940498
|
|||
|
3 1.031433 28.066716
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -105.251646499133102
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4550 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1044 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1616 % / 0.7339 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5196
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 15 | | -0.241299 |
|
|||
|
| 6 5 | 1 2 | 46 | | 0.935868 |
|
|||
|
| 6 5 | 2 2 | 47 | | -0.228678 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.026294 |
|
|||
|
| 2 5 1 5 | 3 4 1 2 | 3 71 | (-) 3713 | -0.021258 |
|
|||
|
| 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.019524 |
|
|||
|
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.021751 |
|
|||
|
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.023289 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9944
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199102
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018927
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9405 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3875 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3617 % / 1.2509 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8112
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 15 | | 0.956700 |
|
|||
|
| 6 5 | 1 2 | 46 | | 0.222855 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.034329 |
|
|||
|
| 4 1 3 1 | 3 10 1 2 | 37 23 | (-) 1203 | 0.026217 |
|
|||
|
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.036366 |
|
|||
|
| 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.027491 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9843
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198381
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025397
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.0667 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2881 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4195 % / 1.2924 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5773
|
|||
|
|
|||
|
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 | 22 | | 0.765129 |
|
|||
|
| 6 5 | 2 2 | 47 | | -0.593123 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 6 8 3 3 | 20 34 | (-) 1769 | -0.027865 |
|
|||
|
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.057232 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9702
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198281
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026168
|
|||
|
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= 0.659301
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.567814 15.451000
|
|||
|
2 0.659263 17.939458
|
|||
|
|
|||
|
Converged root to diff. 0.000038 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -105.623816389764073
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4510 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1196 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1588 % / 0.7216 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6107
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 15 | | -0.241915 |
|
|||
|
| 6 5 | 1 2 | 46 | | 0.935887 |
|
|||
|
| 6 5 | 2 2 | 47 | | -0.228278 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.025811 |
|
|||
|
| 2 5 1 5 | 3 4 1 2 | 3 71 | (-) 3713 | -0.020933 |
|
|||
|
| 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.019403 |
|
|||
|
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.021609 |
|
|||
|
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.022969 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9945
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199118
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018766
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9395 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4281 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3521 % / 1.2198 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9132
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 15 | | 0.956626 |
|
|||
|
| 6 5 | 1 2 | 46 | | 0.223995 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.033590 |
|
|||
|
| 4 1 3 1 | 3 10 1 2 | 37 23 | (-) 1203 | 0.025934 |
|
|||
|
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.035570 |
|
|||
|
| 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.027190 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198422
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025075
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.567814
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.567786 15.450233
|
|||
|
|
|||
|
Converged root to diff. 0.000028 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -105.715293728094409
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4502 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1225 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1582 % / 0.7193 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6283
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 15 | | -0.241921 |
|
|||
|
| 6 5 | 1 2 | 46 | | 0.935919 |
|
|||
|
| 6 5 | 2 2 | 47 | | -0.228207 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.025730 |
|
|||
|
| 2 5 1 5 | 3 4 1 2 | 3 71 | (-) 3713 | -0.020878 |
|
|||
|
| 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.019378 |
|
|||
|
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.021582 |
|
|||
|
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.022912 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9945
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199121
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018735
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 12208
|
|||
|
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= 1.056177
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6471277228 17.6092410987
|
|||
|
2 0.6703425529 18.2409487597
|
|||
|
3 1.0537740971 28.6746518257
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -105.635951636373662
|
|||
|
@@ 3 2 -105.612736806284630
|
|||
|
@@ 3 3 -105.229305262136762
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.6092 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4279 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5721 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5685
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 46 | | 0.956316 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.075859 |
|
|||
|
| 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.058941 |
|
|||
|
| 3 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.053040 |
|
|||
|
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.046248 |
|
|||
|
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.054043 |
|
|||
|
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.048987 |
|
|||
|
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.060465 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9683
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195374
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042765
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2409 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6150 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3850 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1917
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 15 | | 0.954860 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.065562 |
|
|||
|
| 1 1 3 1 | 13 10 1 2 | 37 23 | 1203 | -0.047418 |
|
|||
|
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.113406 |
|
|||
|
| 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.048168 |
|
|||
|
| 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.047895 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9674
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194540
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046411
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.6747 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4296 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5704 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1173
|
|||
|
|
|||
|
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 | 25 | | 0.953800 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.073409 |
|
|||
|
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | 0.051542 |
|
|||
|
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | 0.065512 |
|
|||
|
| 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | 0.066707 |
|
|||
|
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.054658 |
|
|||
|
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.054275 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9656
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194350
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047204
|
|||
|
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= 1.053774
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.647126 17.609193
|
|||
|
2 0.670341 18.240899
|
|||
|
3 1.053772 28.674607
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -105.229306899131032
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.6092 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4279 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5721 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5685
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 46 | | 0.956315 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.075859 |
|
|||
|
| 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.058941 |
|
|||
|
| 3 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.053040 |
|
|||
|
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.046248 |
|
|||
|
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.054043 |
|
|||
|
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.048987 |
|
|||
|
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.060465 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9683
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195374
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042765
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2409 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6150 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3850 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1917
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 15 | | 0.954854 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.065561 |
|
|||
|
| 1 1 3 1 | 13 10 1 2 | 37 23 | 1203 | -0.047417 |
|
|||
|
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.113406 |
|
|||
|
| 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.048167 |
|
|||
|
| 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.047895 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9674
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194540
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046411
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.6746 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4296 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5704 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1173
|
|||
|
|
|||
|
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 | 25 | | 0.953800 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.073409 |
|
|||
|
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | 0.051542 |
|
|||
|
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | 0.065512 |
|
|||
|
| 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | 0.066707 |
|
|||
|
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.054658 |
|
|||
|
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.054275 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9656
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194350
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047204
|
|||
|
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= 0.670341
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.646992 17.605542
|
|||
|
2 0.670339 18.240853
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -105.612740339338984
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.6055 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5167 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4833 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6157
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 46 | | 0.956671 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.074393 |
|
|||
|
| 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.057943 |
|
|||
|
| 3 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.052617 |
|
|||
|
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.045893 |
|
|||
|
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.053260 |
|
|||
|
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.048639 |
|
|||
|
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.059640 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9684
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195465
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042348
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2409 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7629 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2371 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2538
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 15 | | 0.954706 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.063959 |
|
|||
|
| 1 1 3 1 | 13 10 1 2 | 37 23 | 1203 | -0.046800 |
|
|||
|
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.110797 |
|
|||
|
| 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.047799 |
|
|||
|
| 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.047555 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9667
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194692
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045769
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.646992
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.646987 17.605407
|
|||
|
|
|||
|
Converged root to diff. 0.000005 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -105.636092522031646
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.6054 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5210 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4790 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6181
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 46 | | 0.956694 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.074328 |
|
|||
|
| 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.057899 |
|
|||
|
| 3 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.052593 |
|
|||
|
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.045875 |
|
|||
|
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.053224 |
|
|||
|
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.048622 |
|
|||
|
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.059600 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9684
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195470
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042327
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 24363
|
|||
|
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= 1.033247
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5679635266 15.4550737406
|
|||
|
2 0.6593056152 17.9406184064
|
|||
|
3 1.0314360656 28.0668030685
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -105.715115832560798
|
|||
|
@@ 3 2 -105.623773744023268
|
|||
|
@@ 3 3 -105.251643293618770
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4551 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1044 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1616 % / 0.7339 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5196
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 15 | | -0.241296 |
|
|||
|
| 7 5 | 1 2 | 46 | | 0.935868 |
|
|||
|
| 7 5 | 2 2 | 47 | | -0.228679 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.026294 |
|
|||
|
| 3 5 1 5 | 3 4 1 2 | 3 71 | (-) 3713 | -0.021258 |
|
|||
|
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.021751 |
|
|||
|
| 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.019524 |
|
|||
|
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.023289 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9944
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199102
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018927
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9406 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3875 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3617 % / 1.2509 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8112
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 15 | | 0.956701 |
|
|||
|
| 7 5 | 1 2 | 46 | | 0.222849 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.034329 |
|
|||
|
| 1 1 3 1 | 13 10 1 2 | 37 23 | (-) 1203 | 0.026217 |
|
|||
|
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.036366 |
|
|||
|
| 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.027491 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9843
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198381
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025397
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.0668 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2881 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4195 % / 1.2924 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5773
|
|||
|
|
|||
|
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 | 25 | | 0.765129 |
|
|||
|
| 7 5 | 2 2 | 47 | | -0.593121 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 5 1 | 6 12 2 3 | 51 38 | (-) 2012 | -0.027865 |
|
|||
|
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.057232 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9702
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198281
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026168
|
|||
|
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= 1.031436
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.567961 15.455006
|
|||
|
2 0.659301 17.940498
|
|||
|
3 1.031433 28.066716
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -105.251646499148876
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4550 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1044 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1616 % / 0.7339 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5196
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 15 | | -0.241299 |
|
|||
|
| 7 5 | 1 2 | 46 | | 0.935868 |
|
|||
|
| 7 5 | 2 2 | 47 | | -0.228678 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.026294 |
|
|||
|
| 3 5 1 5 | 3 4 1 2 | 3 71 | (-) 3713 | -0.021258 |
|
|||
|
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.021751 |
|
|||
|
| 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.019524 |
|
|||
|
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.023289 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9944
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199102
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018927
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9405 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3875 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3617 % / 1.2509 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8112
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 15 | | 0.956700 |
|
|||
|
| 7 5 | 1 2 | 46 | | 0.222855 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.034329 |
|
|||
|
| 1 1 3 1 | 13 10 1 2 | 37 23 | (-) 1203 | 0.026217 |
|
|||
|
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.036366 |
|
|||
|
| 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.027491 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9843
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198381
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025397
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.0667 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2881 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4195 % / 1.2924 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5773
|
|||
|
|
|||
|
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 | 25 | | 0.765129 |
|
|||
|
| 7 5 | 2 2 | 47 | | -0.593123 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 5 1 | 6 12 2 3 | 51 38 | (-) 2012 | -0.027865 |
|
|||
|
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.057232 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9702
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198281
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026168
|
|||
|
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= 0.659301
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.567814 15.451000
|
|||
|
2 0.659263 17.939458
|
|||
|
|
|||
|
Converged root to diff. 0.000038 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -105.623816389775243
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4510 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1196 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1588 % / 0.7216 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6107
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 15 | | -0.241915 |
|
|||
|
| 7 5 | 1 2 | 46 | | 0.935887 |
|
|||
|
| 7 5 | 2 2 | 47 | | -0.228278 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.025811 |
|
|||
|
| 3 5 1 5 | 3 4 1 2 | 3 71 | (-) 3713 | -0.020933 |
|
|||
|
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.021609 |
|
|||
|
| 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.019403 |
|
|||
|
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.022969 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9945
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199118
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018766
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9395 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4281 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3521 % / 1.2198 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9132
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 15 | | 0.956626 |
|
|||
|
| 7 5 | 1 2 | 46 | | 0.223995 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.033590 |
|
|||
|
| 1 1 3 1 | 13 10 1 2 | 37 23 | (-) 1203 | 0.025934 |
|
|||
|
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.035570 |
|
|||
|
| 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.027190 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198422
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025075
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.567814
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.567786 15.450233
|
|||
|
|
|||
|
Converged root to diff. 0.000028 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -105.715293728096725
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4502 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1225 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1582 % / 0.7193 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6283
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 15 | | -0.241921 |
|
|||
|
| 7 5 | 1 2 | 46 | | 0.935919 |
|
|||
|
| 7 5 | 2 2 | 47 | | -0.228207 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.025730 |
|
|||
|
| 3 5 1 5 | 3 4 1 2 | 3 71 | (-) 3713 | -0.020878 |
|
|||
|
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.021582 |
|
|||
|
| 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.019378 |
|
|||
|
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.022912 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9945
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199121
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018735
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 10816
|
|||
|
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= 1.204724
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.0409268823 28.3250613301
|
|||
|
2 1.0443162877 28.4172917425
|
|||
|
3 1.1913535305 32.4183786473
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -105.242152476850038
|
|||
|
@@ 4 2 -105.238763071455324
|
|||
|
@@ 4 3 -105.091725828736401
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.3251 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8353 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1647 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2851
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 17 | | 0.686888 |
|
|||
|
| 3 2 | 1 1 | 10 | | 0.686888 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.055343 |
|
|||
|
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.047680 |
|
|||
|
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.050323 |
|
|||
|
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.055343 |
|
|||
|
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | 0.047680 |
|
|||
|
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.050323 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9795
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194767
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045452
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.4173 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7122 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2878 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2322
|
|||
|
|
|||
|
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 | 17 | | -0.686535 |
|
|||
|
| 3 2 | 1 1 | 10 | | 0.686535 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.054893 |
|
|||
|
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.050338 |
|
|||
|
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.054893 |
|
|||
|
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.050338 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194640
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045990
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.4184 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 57.2332 %
|
|||
|
|
|||
|
Double Excitation Contribution : 42.7668 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.1568
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 3 | 7 | | 0.753637 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | 0.425145 |
|
|||
|
| 7 6 5 5 | 2 1 2 2 | 47 46 | 2432 | -0.134489 |
|
|||
|
| 7 6 5 5 | 1 2 2 2 | 46 47 | 2484 | -0.134489 |
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.353199 |
|
|||
|
| 7 6 1 1 | 2 1 3 3 | 18 17 | 6056 | 0.135124 |
|
|||
|
| 7 6 1 1 | 1 2 3 3 | 17 18 | 6110 | 0.135124 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
Printed all single excitations greater than 0.151305
|
|||
|
|
|||
|
Printed all double excitations greater than 0.130793
|
|||
|
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= 1.191354
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.040927 28.325067
|
|||
|
2 1.044315 28.417256
|
|||
|
3 1.191510 32.422646
|
|||
|
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= 1.191510
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.040927 28.325071
|
|||
|
2 1.044315 28.417260
|
|||
|
3 1.191509 32.422599
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -105.091570726826475
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.3251 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8404 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1596 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2874
|
|||
|
|
|||
|
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 | 17 | | 0.686907 |
|
|||
|
| 3 2 | 1 1 | 10 | | 0.686907 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.055298 |
|
|||
|
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.047647 |
|
|||
|
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.050289 |
|
|||
|
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.055298 |
|
|||
|
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | 0.047647 |
|
|||
|
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.050289 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9795
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194772
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045429
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.4173 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7183 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2817 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2348
|
|||
|
|
|||
|
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 | 17 | | -0.686556 |
|
|||
|
| 3 2 | 1 1 | 10 | | 0.686556 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.054835 |
|
|||
|
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.050293 |
|
|||
|
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.054835 |
|
|||
|
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.050293 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194647
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045964
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.4226 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 57.7216 %
|
|||
|
|
|||
|
Double Excitation Contribution : 42.2784 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.1684
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 3 | 7 | | 0.756852 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | 0.422039 |
|
|||
|
| 7 6 5 5 | 2 1 2 2 | 47 46 | 2432 | -0.133637 |
|
|||
|
| 7 6 5 5 | 1 2 2 2 | 46 47 | 2484 | -0.133637 |
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.351150 |
|
|||
|
| 7 6 1 1 | 2 1 3 3 | 18 17 | 6056 | 0.134581 |
|
|||
|
| 7 6 1 1 | 1 2 3 3 | 17 18 | 6110 | 0.134581 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
Printed all single excitations greater than 0.151949
|
|||
|
|
|||
|
Printed all double excitations greater than 0.130044
|
|||
|
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= 1.044315
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.040933 28.325215
|
|||
|
2 1.044316 28.417275
|
|||
|
|
|||
|
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 -105.238763686143443
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.3252 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9024 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0976 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3147
|
|||
|
|
|||
|
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 | 17 | | 0.687130 |
|
|||
|
| 3 2 | 1 1 | 10 | | 0.687130 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.054733 |
|
|||
|
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.047365 |
|
|||
|
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.049771 |
|
|||
|
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.054733 |
|
|||
|
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | 0.047365 |
|
|||
|
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.049771 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9797
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194836
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045156
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.4173 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7834 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2166 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2626
|
|||
|
|
|||
|
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 | 17 | | -0.686793 |
|
|||
|
| 3 2 | 1 1 | 10 | | 0.686793 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.054289 |
|
|||
|
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.049790 |
|
|||
|
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.054289 |
|
|||
|
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.049790 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9768
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194714
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045680
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.040933
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.040930 28.325141
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -105.242149563735936
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.3251 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9024 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0976 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3147
|
|||
|
|
|||
|
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 | 17 | | 0.687130 |
|
|||
|
| 3 2 | 1 1 | 10 | | 0.687130 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.054733 |
|
|||
|
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.047365 |
|
|||
|
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.049771 |
|
|||
|
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.054733 |
|
|||
|
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | 0.047365 |
|
|||
|
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.049771 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9797
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194836
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045156
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 21603
|
|||
|
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= 1.196098
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.0282589690 27.9803498733
|
|||
|
2 1.0457168528 28.4554030569
|
|||
|
3 1.1948039750 32.5122700194
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -105.254820390180157
|
|||
|
@@ 4 2 -105.237362506380009
|
|||
|
@@ 4 3 -105.088275384197132
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.9803 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3771 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4041 % / 1.2188 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7859
|
|||
|
|
|||
|
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 | 17 | | 0.697660 |
|
|||
|
| 3 2 | 1 1 | 10 | | 0.697660 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.028436 |
|
|||
|
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.025654 |
|
|||
|
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.028436 |
|
|||
|
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.025654 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198371
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025478
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.4554 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2292 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4168 % / 1.3540 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4479
|
|||
|
|
|||
|
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 | 17 | | -0.699186 |
|
|||
|
| 3 2 | 1 1 | 10 | | 0.699186 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.028600 |
|
|||
|
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.028600 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9896
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198221
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026614
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.5123 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1287 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3494 % / 1.5219 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2414
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 3 | 7 | | 0.984038 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.038124 |
|
|||
|
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.038124 |
|
|||
|
| 2 1 3 1 | 4 5 1 2 | 20 18 | (-) 3322 | -0.032026 |
|
|||
|
| 8 1 1 5 | 3 8 2 2 | 6 79 | (-) 10607 | -0.027455 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9864
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198120
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027359
|
|||
|
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= 1.194804
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.028256 27.980257
|
|||
|
2 1.045713 28.455309
|
|||
|
3 1.194802 32.512229
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -105.088276876352936
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.9803 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3771 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4041 % / 1.2188 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7859
|
|||
|
|
|||
|
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 | 17 | | 0.697660 |
|
|||
|
| 3 2 | 1 1 | 10 | | 0.697660 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.028436 |
|
|||
|
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.025654 |
|
|||
|
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.028436 |
|
|||
|
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.025654 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198371
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025478
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.4553 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2292 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4168 % / 1.3540 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4479
|
|||
|
|
|||
|
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 | 17 | | -0.699186 |
|
|||
|
| 3 2 | 1 1 | 10 | | 0.699186 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.028600 |
|
|||
|
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.028600 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9896
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198221
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026614
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.5122 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1287 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3494 % / 1.5219 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2414
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 3 | 7 | | 0.984038 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.038124 |
|
|||
|
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.038124 |
|
|||
|
| 2 1 3 1 | 4 5 1 2 | 20 18 | (-) 3322 | -0.032026 |
|
|||
|
| 8 1 1 5 | 3 8 2 2 | 6 79 | (-) 10607 | -0.027455 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9864
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198120
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027359
|
|||
|
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= 1.045713
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.028234 27.979664
|
|||
|
2 1.045723 28.455578
|
|||
|
|
|||
|
Converged root to diff. -0.000010 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -105.237356084694753
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.9797 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3992 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3977 % / 1.2031 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8403
|
|||
|
|
|||
|
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 | 17 | | 0.697736 |
|
|||
|
| 3 2 | 1 1 | 10 | | 0.697736 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.028148 |
|
|||
|
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.025398 |
|
|||
|
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.028148 |
|
|||
|
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.025398 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9882
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198393
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025304
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.4556 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2540 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4101 % / 1.3359 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5016
|
|||
|
|
|||
|
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 | 17 | | -0.699275 |
|
|||
|
| 3 2 | 1 1 | 10 | | 0.699275 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.028298 |
|
|||
|
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.028298 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9897
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198246
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026427
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.028234
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.028230 27.979566
|
|||
|
|
|||
|
Converged root to diff. 0.000004 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -105.254849210809894
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.9796 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4013 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3971 % / 1.2016 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8453
|
|||
|
|
|||
|
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 | 17 | | 0.697744 |
|
|||
|
| 3 2 | 1 1 | 10 | | 0.697744 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.028122 |
|
|||
|
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.025378 |
|
|||
|
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.028122 |
|
|||
|
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.025378 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9882
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198395
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025288
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 13617
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.775920
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6560963000 17.8532884984
|
|||
|
2 0.6995075782 19.0345694670
|
|||
|
3 0.7749623715 21.0877988404
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -105.626983059184610
|
|||
|
@@ 5 2 -105.583571781043787
|
|||
|
@@ 5 3 -105.508116987654020
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.8533 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1179 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8821 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4140
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 72 | | 0.928618 |
|
|||
|
| 5 1 | 1 3 | 29 | | 0.264989 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.052244 |
|
|||
|
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.063615 |
|
|||
|
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.113934 |
|
|||
|
| 6 6 1 5 | 5 3 1 2 | 5 48 | 9394 | -0.046992 |
|
|||
|
| 7 7 1 5 | 5 3 1 2 | 5 48 | 12309 | -0.046992 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9781
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195057
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044191
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.0346 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2205 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.7795 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0376
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 72 | | -0.253370 |
|
|||
|
| 1 5 | 2 2 | 73 | | 0.464165 |
|
|||
|
| 5 1 | 1 3 | 29 | | 0.810056 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.073860 |
|
|||
|
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.064374 |
|
|||
|
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.101538 |
|
|||
|
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.059442 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9794
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194134
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048081
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.0878 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7910 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2090 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2658
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 2 2 | 73 | | 0.856703 |
|
|||
|
| 5 1 | 1 3 | 29 | | -0.437448 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 9 3 1 1 | 67 42 | 3511 | -0.046204 |
|
|||
|
| 6 3 2 3 | 1 4 1 1 | 43 50 | 4159 | -0.046204 |
|
|||
|
| 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | 0.104255 |
|
|||
|
| 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.052159 |
|
|||
|
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.060535 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9730
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194721
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045647
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.774962
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.656096 17.853286
|
|||
|
2 0.699507 19.034557
|
|||
|
3 0.774962 21.087787
|
|||
|
|
|||
|
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 -105.508117428321697
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.8533 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1179 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8821 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4140
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 72 | | 0.928618 |
|
|||
|
| 5 1 | 1 3 | 29 | | 0.264988 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.052244 |
|
|||
|
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.063615 |
|
|||
|
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.113934 |
|
|||
|
| 6 6 1 5 | 5 3 1 2 | 5 48 | 9394 | -0.046992 |
|
|||
|
| 7 7 1 5 | 5 3 1 2 | 5 48 | 12309 | -0.046992 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9781
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195057
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044191
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.0346 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2205 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.7795 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0376
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 72 | | -0.253367 |
|
|||
|
| 1 5 | 2 2 | 73 | | 0.464166 |
|
|||
|
| 5 1 | 1 3 | 29 | | 0.810056 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.073861 |
|
|||
|
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.064374 |
|
|||
|
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.101538 |
|
|||
|
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.059442 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9794
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194134
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048081
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.0878 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7910 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2090 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2658
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 2 2 | 73 | | 0.856703 |
|
|||
|
| 5 1 | 1 3 | 29 | | -0.437448 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 9 3 1 1 | 67 42 | 3511 | -0.046204 |
|
|||
|
| 6 3 2 3 | 1 4 1 1 | 43 50 | 4159 | -0.046204 |
|
|||
|
| 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | 0.104255 |
|
|||
|
| 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.052159 |
|
|||
|
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.060535 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9730
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194721
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045647
|
|||
|
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= 0.699507
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.656107 17.853584
|
|||
|
2 0.699515 19.034777
|
|||
|
|
|||
|
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 -105.583564137518806
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.8536 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1362 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8638 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4227
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 72 | | 0.928708 |
|
|||
|
| 5 1 | 1 3 | 29 | | 0.265040 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.052148 |
|
|||
|
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.063514 |
|
|||
|
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.113601 |
|
|||
|
| 6 6 1 5 | 5 3 1 2 | 5 48 | 9394 | -0.046867 |
|
|||
|
| 7 7 1 5 | 5 3 1 2 | 5 48 | 12309 | -0.046867 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9782
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195076
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044108
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.0348 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2475 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.7525 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0477
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 72 | | -0.253332 |
|
|||
|
| 1 5 | 2 2 | 73 | | 0.464271 |
|
|||
|
| 5 1 | 1 3 | 29 | | 0.810175 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.073583 |
|
|||
|
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.064212 |
|
|||
|
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.101213 |
|
|||
|
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.059273 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9795
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194162
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047969
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.656107
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.656114 17.853769
|
|||
|
|
|||
|
Converged root to diff. -0.000007 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -105.626965392080663
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.8538 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1466 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8534 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4277
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 72 | | 0.928760 |
|
|||
|
| 5 1 | 1 3 | 29 | | 0.265061 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.052083 |
|
|||
|
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.063459 |
|
|||
|
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.113416 |
|
|||
|
| 6 6 1 5 | 5 3 1 2 | 5 48 | 9394 | -0.046794 |
|
|||
|
| 7 7 1 5 | 5 3 1 2 | 5 48 | 12309 | -0.046794 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9782
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195086
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044061
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 27150
|
|||
|
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= 0.765564
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5946641738 16.1816353082
|
|||
|
2 0.6875130660 18.7081821887
|
|||
|
3 0.7646248367 20.8065002084
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -105.688415185435815
|
|||
|
@@ 5 2 -105.595566293185769
|
|||
|
@@ 5 3 -105.518454522480326
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1816 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2884 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1460 % / 0.5656 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.8123
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 72 | | 0.859408 |
|
|||
|
| 5 1 | 1 3 | 29 | | 0.459976 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 14 2 1 3 | 14 28 | (+) 2282 | 0.003506 |
|
|||
|
| 5 1 1 1 | 1 2 2 3 | 15 28 | (-) 2283 | 0.003893 |
|
|||
|
| 5 1 1 1 | 3 2 2 3 | 17 28 | (-) 2285 | 0.004295 |
|
|||
|
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.009732 |
|
|||
|
| 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.005743 |
|
|||
|
| 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.008379 |
|
|||
|
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.009952 |
|
|||
|
| 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.004811 |
|
|||
|
| 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | -0.006998 |
|
|||
|
| 5 1 1 1 | 5 5 1 3 | 5 31 | (+) 2525 | 0.003376 |
|
|||
|
| 5 1 1 1 | 4 5 2 3 | 18 31 | (-) 2538 | 0.004482 |
|
|||
|
| 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | 0.007062 |
|
|||
|
| 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | -0.006195 |
|
|||
|
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.009952 |
|
|||
|
| 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.004811 |
|
|||
|
| 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | 0.003583 |
|
|||
|
| 1 1 5 1 | 11 1 1 2 | 69 14 | (-) 1161 | 0.004902 |
|
|||
|
| 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.010732 |
|
|||
|
| 1 1 5 1 | 11 2 1 3 | 69 28 | (+) 2337 | -0.004154 |
|
|||
|
| 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | 0.010087 |
|
|||
|
| 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | -0.007922 |
|
|||
|
| 1 1 5 1 | 12 6 2 3 | 83 32 | (+) 2687 | -0.003506 |
|
|||
|
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.003871 |
|
|||
|
| 6 2 2 2 | 8 4 1 1 | 50 43 | (-) 3578 | -0.003389 |
|
|||
|
| 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.005108 |
|
|||
|
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.007253 |
|
|||
|
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.006713 |
|
|||
|
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.012598 |
|
|||
|
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.009394 |
|
|||
|
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.015887 |
|
|||
|
| 1 2 5 2 | 5 4 1 1 | 63 43 | (+) 3591 | -0.004516 |
|
|||
|
| 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.005701 |
|
|||
|
| 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.005108 |
|
|||
|
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.007253 |
|
|||
|
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.009394 |
|
|||
|
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.015887 |
|
|||
|
| 5 3 1 3 | 12 5 2 1 | 26 51 | (-) 4226 | -0.003389 |
|
|||
|
| 5 3 1 3 | 11 5 3 1 | 39 51 | (+) 4239 | -0.004516 |
|
|||
|
| 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.005701 |
|
|||
|
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.006713 |
|
|||
|
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.012598 |
|
|||
|
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.003871 |
|
|||
|
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.011661 |
|
|||
|
| 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004408 |
|
|||
|
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | -0.012972 |
|
|||
|
| 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.015237 |
|
|||
|
| 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | -0.009949 |
|
|||
|
| 5 5 1 5 | 14 3 2 2 | 28 70 | (-) 5824 | 0.004315 |
|
|||
|
| 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.004011 |
|
|||
|
| 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.006074 |
|
|||
|
| 7 5 3 5 | 7 5 1 2 | 57 72 | (+) 6021 | -0.004606 |
|
|||
|
| 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | -0.009691 |
|
|||
|
| 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.006744 |
|
|||
|
| 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.006863 |
|
|||
|
| 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.004072 |
|
|||
|
| 7 5 3 5 | 1 7 1 2 | 51 74 | (-) 6183 | -0.004298 |
|
|||
|
| 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.011093 |
|
|||
|
| 1 5 5 5 | 11 2 1 2 | 69 69 | (-) 5781 | 0.003935 |
|
|||
|
| 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.007546 |
|
|||
|
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.011661 |
|
|||
|
| 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004408 |
|
|||
|
| 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | -0.008354 |
|
|||
|
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.008995 |
|
|||
|
| 6 2 1 1 | 4 3 1 2 | 4 10 | (-) 7303 | -0.004375 |
|
|||
|
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.003632 |
|
|||
|
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.008437 |
|
|||
|
| 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.008873 |
|
|||
|
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.009959 |
|
|||
|
| 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.004086 |
|
|||
|
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.005031 |
|
|||
|
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.005623 |
|
|||
|
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.011112 |
|
|||
|
| 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | -0.008310 |
|
|||
|
| 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.008903 |
|
|||
|
| 5 6 2 5 | 6 2 1 2 | 30 47 | (-) 9364 | 0.003791 |
|
|||
|
| 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | -0.009812 |
|
|||
|
| 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | -0.003819 |
|
|||
|
| 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.004752 |
|
|||
|
| 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.005749 |
|
|||
|
| 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.004767 |
|
|||
|
| 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.004153 |
|
|||
|
| 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | 0.005749 |
|
|||
|
| 7 3 1 1 | 7 3 1 2 | 7 10 | (-) 10221 | -0.004375 |
|
|||
|
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.003632 |
|
|||
|
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.008437 |
|
|||
|
| 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.008873 |
|
|||
|
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.009959 |
|
|||
|
| 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.004086 |
|
|||
|
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.005031 |
|
|||
|
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.005623 |
|
|||
|
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.011112 |
|
|||
|
| 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | -0.008310 |
|
|||
|
| 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.008903 |
|
|||
|
| 5 7 3 5 | 3 2 1 2 | 30 47 | (-) 12279 | 0.003791 |
|
|||
|
| 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | 0.005749 |
|
|||
|
| 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | -0.009812 |
|
|||
|
| 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | -0.003819 |
|
|||
|
| 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.004752 |
|
|||
|
| 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.005749 |
|
|||
|
| 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.004767 |
|
|||
|
| 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.004153 |
|
|||
|
| 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | 0.004752 |
|
|||
|
| 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | 0.004752 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199287
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003374
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7082 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5329 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2855 % / 1.1816 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1952
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 72 | | -0.456656 |
|
|||
|
| 1 5 | 2 2 | 73 | | 0.552428 |
|
|||
|
| 5 1 | 1 3 | 29 | | 0.681223 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.037636 |
|
|||
|
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.030851 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9900
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198527
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024225
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.8065 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3364 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3403 % / 1.3233 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6882
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 2 2 | 73 | | 0.816104 |
|
|||
|
| 5 1 | 1 3 | 29 | | -0.526774 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | 0.026117 |
|
|||
|
| 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | 0.025926 |
|
|||
|
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.042426 |
|
|||
|
| 1 5 5 5 | 6 3 1 2 | 64 70 | (-) 5860 | -0.026192 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9733
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198329
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025796
|
|||
|
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= 0.764625
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.594663 16.181609
|
|||
|
2 0.687511 18.708129
|
|||
|
3 0.764623 20.806449
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -105.518456420467501
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1816 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2884 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1460 % / 0.5656 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.8123
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 72 | | 0.859407 |
|
|||
|
| 5 1 | 1 3 | 29 | | 0.459977 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 14 2 1 3 | 14 28 | (+) 2282 | 0.003506 |
|
|||
|
| 5 1 1 1 | 1 2 2 3 | 15 28 | (-) 2283 | 0.003893 |
|
|||
|
| 5 1 1 1 | 3 2 2 3 | 17 28 | (-) 2285 | 0.004295 |
|
|||
|
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.009732 |
|
|||
|
| 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.005743 |
|
|||
|
| 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.008379 |
|
|||
|
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.009953 |
|
|||
|
| 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.004811 |
|
|||
|
| 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | -0.006998 |
|
|||
|
| 5 1 1 1 | 5 5 1 3 | 5 31 | (+) 2525 | 0.003376 |
|
|||
|
| 5 1 1 1 | 4 5 2 3 | 18 31 | (-) 2538 | 0.004482 |
|
|||
|
| 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | 0.007062 |
|
|||
|
| 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | -0.006195 |
|
|||
|
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.009953 |
|
|||
|
| 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.004811 |
|
|||
|
| 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | 0.003583 |
|
|||
|
| 1 1 5 1 | 11 1 1 2 | 69 14 | (-) 1161 | 0.004902 |
|
|||
|
| 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.010732 |
|
|||
|
| 1 1 5 1 | 11 2 1 3 | 69 28 | (+) 2337 | -0.004154 |
|
|||
|
| 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | 0.010087 |
|
|||
|
| 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | -0.007922 |
|
|||
|
| 1 1 5 1 | 12 6 2 3 | 83 32 | (+) 2687 | -0.003506 |
|
|||
|
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.003871 |
|
|||
|
| 6 2 2 2 | 8 4 1 1 | 50 43 | (-) 3578 | -0.003389 |
|
|||
|
| 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.005108 |
|
|||
|
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.007253 |
|
|||
|
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.006713 |
|
|||
|
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.012598 |
|
|||
|
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.009394 |
|
|||
|
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.015887 |
|
|||
|
| 1 2 5 2 | 5 4 1 1 | 63 43 | (+) 3591 | -0.004516 |
|
|||
|
| 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.005701 |
|
|||
|
| 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.005108 |
|
|||
|
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.007253 |
|
|||
|
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.009394 |
|
|||
|
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.015887 |
|
|||
|
| 5 3 1 3 | 12 5 2 1 | 26 51 | (-) 4226 | -0.003389 |
|
|||
|
| 5 3 1 3 | 11 5 3 1 | 39 51 | (+) 4239 | -0.004516 |
|
|||
|
| 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.005701 |
|
|||
|
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.006713 |
|
|||
|
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.012598 |
|
|||
|
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.003871 |
|
|||
|
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.011661 |
|
|||
|
| 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004408 |
|
|||
|
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | -0.012972 |
|
|||
|
| 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.015237 |
|
|||
|
| 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | -0.009949 |
|
|||
|
| 5 5 1 5 | 14 3 2 2 | 28 70 | (-) 5824 | 0.004315 |
|
|||
|
| 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.004011 |
|
|||
|
| 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.006074 |
|
|||
|
| 7 5 3 5 | 7 5 1 2 | 57 72 | (+) 6021 | -0.004606 |
|
|||
|
| 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | -0.009691 |
|
|||
|
| 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.006744 |
|
|||
|
| 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.006863 |
|
|||
|
| 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.004072 |
|
|||
|
| 7 5 3 5 | 1 7 1 2 | 51 74 | (-) 6183 | -0.004298 |
|
|||
|
| 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.011093 |
|
|||
|
| 1 5 5 5 | 11 2 1 2 | 69 69 | (-) 5781 | 0.003935 |
|
|||
|
| 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.007546 |
|
|||
|
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.011661 |
|
|||
|
| 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004408 |
|
|||
|
| 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | -0.008354 |
|
|||
|
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.008995 |
|
|||
|
| 6 2 1 1 | 4 3 1 2 | 4 10 | (-) 7303 | -0.004375 |
|
|||
|
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.003632 |
|
|||
|
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.008437 |
|
|||
|
| 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.008873 |
|
|||
|
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.009959 |
|
|||
|
| 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.004086 |
|
|||
|
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.005031 |
|
|||
|
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.005623 |
|
|||
|
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.011112 |
|
|||
|
| 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | -0.008310 |
|
|||
|
| 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.008903 |
|
|||
|
| 5 6 2 5 | 6 2 1 2 | 30 47 | (-) 9364 | 0.003791 |
|
|||
|
| 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | -0.009812 |
|
|||
|
| 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | -0.003819 |
|
|||
|
| 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.004752 |
|
|||
|
| 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.005749 |
|
|||
|
| 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.004767 |
|
|||
|
| 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.004153 |
|
|||
|
| 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | 0.005749 |
|
|||
|
| 7 3 1 1 | 7 3 1 2 | 7 10 | (-) 10221 | -0.004375 |
|
|||
|
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.003632 |
|
|||
|
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.008437 |
|
|||
|
| 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.008873 |
|
|||
|
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.009959 |
|
|||
|
| 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.004086 |
|
|||
|
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.005031 |
|
|||
|
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.005623 |
|
|||
|
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.011112 |
|
|||
|
| 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | -0.008310 |
|
|||
|
| 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.008903 |
|
|||
|
| 5 7 3 5 | 3 2 1 2 | 30 47 | (-) 12279 | 0.003791 |
|
|||
|
| 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | 0.005749 |
|
|||
|
| 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | -0.009812 |
|
|||
|
| 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | -0.003819 |
|
|||
|
| 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.004752 |
|
|||
|
| 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.005749 |
|
|||
|
| 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.004767 |
|
|||
|
| 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.004153 |
|
|||
|
| 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | 0.004752 |
|
|||
|
| 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | 0.004752 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199287
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003374
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7081 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5329 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2855 % / 1.1816 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1952
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 72 | | -0.456658 |
|
|||
|
| 1 5 | 2 2 | 73 | | 0.552422 |
|
|||
|
| 5 1 | 1 3 | 29 | | 0.681226 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.037636 |
|
|||
|
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.030851 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9900
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198527
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024225
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.8064 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3364 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3403 % / 1.3233 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6882
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 2 2 | 73 | | 0.816107 |
|
|||
|
| 5 1 | 1 3 | 29 | | -0.526769 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | 0.026117 |
|
|||
|
| 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | 0.025926 |
|
|||
|
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.042426 |
|
|||
|
| 1 5 5 5 | 6 3 1 2 | 64 70 | (-) 5860 | -0.026192 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9733
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198329
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025796
|
|||
|
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= 0.687511
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.594637 16.180886
|
|||
|
2 0.687487 18.707479
|
|||
|
|
|||
|
Converged root to diff. 0.000024 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -105.595592132483276
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1809 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2906 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1455 % / 0.5639 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.8305
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 72 | | 0.859350 |
|
|||
|
| 5 1 | 1 3 | 29 | | 0.460100 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 14 2 1 3 | 14 28 | (+) 2282 | 0.003497 |
|
|||
|
| 5 1 1 1 | 1 2 2 3 | 15 28 | (-) 2283 | 0.003883 |
|
|||
|
| 5 1 1 1 | 3 2 2 3 | 17 28 | (-) 2285 | 0.004291 |
|
|||
|
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.009697 |
|
|||
|
| 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.005720 |
|
|||
|
| 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.008378 |
|
|||
|
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.009926 |
|
|||
|
| 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.004809 |
|
|||
|
| 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | -0.006983 |
|
|||
|
| 5 1 1 1 | 5 5 1 3 | 5 31 | (+) 2525 | 0.003371 |
|
|||
|
| 5 1 1 1 | 4 5 2 3 | 18 31 | (-) 2538 | 0.004474 |
|
|||
|
| 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | 0.007057 |
|
|||
|
| 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | -0.006192 |
|
|||
|
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.009926 |
|
|||
|
| 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.004809 |
|
|||
|
| 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | 0.003582 |
|
|||
|
| 1 1 5 1 | 11 1 1 2 | 69 14 | (-) 1161 | 0.004886 |
|
|||
|
| 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.010699 |
|
|||
|
| 1 1 5 1 | 11 2 1 3 | 69 28 | (+) 2337 | -0.004141 |
|
|||
|
| 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | 0.010071 |
|
|||
|
| 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | -0.007919 |
|
|||
|
| 1 1 5 1 | 12 6 2 3 | 83 32 | (+) 2687 | -0.003504 |
|
|||
|
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.003874 |
|
|||
|
| 6 2 2 2 | 8 4 1 1 | 50 43 | (-) 3578 | -0.003388 |
|
|||
|
| 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.005103 |
|
|||
|
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.007248 |
|
|||
|
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.006697 |
|
|||
|
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.012570 |
|
|||
|
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.009381 |
|
|||
|
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.015869 |
|
|||
|
| 1 2 5 2 | 5 4 1 1 | 63 43 | (+) 3591 | -0.004513 |
|
|||
|
| 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.005700 |
|
|||
|
| 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.005103 |
|
|||
|
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.007248 |
|
|||
|
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.009381 |
|
|||
|
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.015869 |
|
|||
|
| 5 3 1 3 | 12 5 2 1 | 26 51 | (-) 4226 | -0.003388 |
|
|||
|
| 5 3 1 3 | 11 5 3 1 | 39 51 | (+) 4239 | -0.004513 |
|
|||
|
| 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.005700 |
|
|||
|
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.006697 |
|
|||
|
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.012570 |
|
|||
|
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.003874 |
|
|||
|
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.011634 |
|
|||
|
| 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004406 |
|
|||
|
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | -0.012922 |
|
|||
|
| 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.015210 |
|
|||
|
| 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | -0.009944 |
|
|||
|
| 5 5 1 5 | 14 3 2 2 | 28 70 | (-) 5824 | 0.004314 |
|
|||
|
| 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.004008 |
|
|||
|
| 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.006072 |
|
|||
|
| 7 5 3 5 | 7 5 1 2 | 57 72 | (+) 6021 | -0.004599 |
|
|||
|
| 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | -0.009680 |
|
|||
|
| 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.006736 |
|
|||
|
| 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.006858 |
|
|||
|
| 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.004068 |
|
|||
|
| 7 5 3 5 | 1 7 1 2 | 51 74 | (-) 6183 | -0.004297 |
|
|||
|
| 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.011059 |
|
|||
|
| 1 5 5 5 | 11 2 1 2 | 69 69 | (-) 5781 | 0.003933 |
|
|||
|
| 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.007545 |
|
|||
|
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.011634 |
|
|||
|
| 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004406 |
|
|||
|
| 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | -0.008323 |
|
|||
|
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.008975 |
|
|||
|
| 6 2 1 1 | 4 3 1 2 | 4 10 | (-) 7303 | -0.004372 |
|
|||
|
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.003627 |
|
|||
|
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.008421 |
|
|||
|
| 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.008864 |
|
|||
|
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.009931 |
|
|||
|
| 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.004085 |
|
|||
|
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.005024 |
|
|||
|
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.005619 |
|
|||
|
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.011091 |
|
|||
|
| 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | -0.008304 |
|
|||
|
| 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.008878 |
|
|||
|
| 5 6 2 5 | 6 2 1 2 | 30 47 | (-) 9364 | 0.003788 |
|
|||
|
| 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | -0.009786 |
|
|||
|
| 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | -0.003814 |
|
|||
|
| 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.004744 |
|
|||
|
| 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.005741 |
|
|||
|
| 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.004764 |
|
|||
|
| 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.004150 |
|
|||
|
| 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | 0.005741 |
|
|||
|
| 7 3 1 1 | 7 3 1 2 | 7 10 | (-) 10221 | -0.004372 |
|
|||
|
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.003627 |
|
|||
|
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.008421 |
|
|||
|
| 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.008864 |
|
|||
|
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.009931 |
|
|||
|
| 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.004085 |
|
|||
|
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.005024 |
|
|||
|
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.005619 |
|
|||
|
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.011091 |
|
|||
|
| 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | -0.008304 |
|
|||
|
| 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.008878 |
|
|||
|
| 5 7 3 5 | 3 2 1 2 | 30 47 | (-) 12279 | 0.003788 |
|
|||
|
| 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | 0.005741 |
|
|||
|
| 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | -0.009786 |
|
|||
|
| 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | -0.003814 |
|
|||
|
| 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.004744 |
|
|||
|
| 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.005741 |
|
|||
|
| 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.004764 |
|
|||
|
| 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.004150 |
|
|||
|
| 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | 0.004744 |
|
|||
|
| 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | 0.004744 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199289
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003369
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7075 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5400 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2840 % / 1.1760 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2154
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 72 | | -0.456802 |
|
|||
|
| 1 5 | 2 2 | 73 | | 0.552397 |
|
|||
|
| 5 1 | 1 3 | 29 | | 0.681204 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.037474 |
|
|||
|
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.030760 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9901
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198535
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024166
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.594637
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.594609 16.180133
|
|||
|
|
|||
|
Converged root to diff. 0.000028 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -105.688470388639971
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1801 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2937 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1449 % / 0.5615 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.8566
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 72 | | 0.859342 |
|
|||
|
| 5 1 | 1 3 | 29 | | 0.460149 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 14 2 1 3 | 14 28 | (+) 2282 | 0.003484 |
|
|||
|
| 5 1 1 1 | 1 2 2 3 | 15 28 | (-) 2283 | 0.003873 |
|
|||
|
| 5 1 1 1 | 3 2 2 3 | 17 28 | (-) 2285 | 0.004289 |
|
|||
|
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.009625 |
|
|||
|
| 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.005686 |
|
|||
|
| 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.008376 |
|
|||
|
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.009888 |
|
|||
|
| 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.004807 |
|
|||
|
| 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | -0.006972 |
|
|||
|
| 5 1 1 1 | 5 5 1 3 | 5 31 | (+) 2525 | 0.003370 |
|
|||
|
| 5 1 1 1 | 4 5 2 3 | 18 31 | (-) 2538 | 0.004464 |
|
|||
|
| 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | 0.007055 |
|
|||
|
| 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | -0.006192 |
|
|||
|
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.009888 |
|
|||
|
| 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.004807 |
|
|||
|
| 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | 0.003580 |
|
|||
|
| 1 1 5 1 | 11 1 1 2 | 69 14 | (-) 1161 | 0.004875 |
|
|||
|
| 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.010635 |
|
|||
|
| 1 1 5 1 | 11 2 1 3 | 69 28 | (+) 2337 | -0.004125 |
|
|||
|
| 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | 0.010046 |
|
|||
|
| 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | -0.007917 |
|
|||
|
| 1 1 5 1 | 12 6 2 3 | 83 32 | (+) 2687 | -0.003506 |
|
|||
|
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.003872 |
|
|||
|
| 6 2 2 2 | 8 4 1 1 | 50 43 | (-) 3578 | -0.003388 |
|
|||
|
| 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.005098 |
|
|||
|
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.007244 |
|
|||
|
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.006674 |
|
|||
|
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.012531 |
|
|||
|
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.009368 |
|
|||
|
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.015845 |
|
|||
|
| 1 2 5 2 | 5 4 1 1 | 63 43 | (+) 3591 | -0.004513 |
|
|||
|
| 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.005698 |
|
|||
|
| 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.005098 |
|
|||
|
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.007244 |
|
|||
|
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.009368 |
|
|||
|
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.015845 |
|
|||
|
| 5 3 1 3 | 12 5 2 1 | 26 51 | (-) 4226 | -0.003388 |
|
|||
|
| 5 3 1 3 | 11 5 3 1 | 39 51 | (+) 4239 | -0.004513 |
|
|||
|
| 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.005698 |
|
|||
|
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.006674 |
|
|||
|
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.012531 |
|
|||
|
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.003872 |
|
|||
|
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.011601 |
|
|||
|
| 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004407 |
|
|||
|
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | -0.012838 |
|
|||
|
| 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.015177 |
|
|||
|
| 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | -0.009939 |
|
|||
|
| 5 5 1 5 | 14 3 2 2 | 28 70 | (-) 5824 | 0.004313 |
|
|||
|
| 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.003990 |
|
|||
|
| 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.006075 |
|
|||
|
| 7 5 3 5 | 7 5 1 2 | 57 72 | (+) 6021 | -0.004594 |
|
|||
|
| 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | -0.009672 |
|
|||
|
| 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.006734 |
|
|||
|
| 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.006860 |
|
|||
|
| 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.004066 |
|
|||
|
| 7 5 3 5 | 1 7 1 2 | 51 74 | (-) 6183 | -0.004296 |
|
|||
|
| 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.010995 |
|
|||
|
| 1 5 5 5 | 11 2 1 2 | 69 69 | (-) 5781 | 0.003924 |
|
|||
|
| 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.007546 |
|
|||
|
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.011601 |
|
|||
|
| 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004407 |
|
|||
|
| 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | -0.008270 |
|
|||
|
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.008934 |
|
|||
|
| 6 2 1 1 | 4 3 1 2 | 4 10 | (-) 7303 | -0.004369 |
|
|||
|
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.003621 |
|
|||
|
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.008396 |
|
|||
|
| 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.008847 |
|
|||
|
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.009890 |
|
|||
|
| 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.004084 |
|
|||
|
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.005011 |
|
|||
|
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.005611 |
|
|||
|
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.011049 |
|
|||
|
| 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | -0.008290 |
|
|||
|
| 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.008835 |
|
|||
|
| 5 6 2 5 | 6 2 1 2 | 30 47 | (-) 9364 | 0.003783 |
|
|||
|
| 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | -0.009751 |
|
|||
|
| 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | -0.003804 |
|
|||
|
| 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.004738 |
|
|||
|
| 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.005734 |
|
|||
|
| 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.004758 |
|
|||
|
| 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.004151 |
|
|||
|
| 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | 0.005734 |
|
|||
|
| 7 3 1 1 | 7 3 1 2 | 7 10 | (-) 10221 | -0.004369 |
|
|||
|
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.003621 |
|
|||
|
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.008396 |
|
|||
|
| 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.008847 |
|
|||
|
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.009890 |
|
|||
|
| 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.004084 |
|
|||
|
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.005011 |
|
|||
|
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.005611 |
|
|||
|
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.011049 |
|
|||
|
| 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | -0.008290 |
|
|||
|
| 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.008835 |
|
|||
|
| 5 7 3 5 | 3 2 1 2 | 30 47 | (-) 12279 | 0.003783 |
|
|||
|
| 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | 0.005734 |
|
|||
|
| 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | -0.009751 |
|
|||
|
| 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | -0.003804 |
|
|||
|
| 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.004738 |
|
|||
|
| 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.005734 |
|
|||
|
| 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.004758 |
|
|||
|
| 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.004151 |
|
|||
|
| 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | 0.004738 |
|
|||
|
| 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | 0.004738 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199292
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003362
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 12200
|
|||
|
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= 1.100182
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6208562757 16.8943586582
|
|||
|
2 0.6582347078 17.9114775341
|
|||
|
3 1.0964467634 29.8358341437
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -105.662223083463971
|
|||
|
@@ 6 2 -105.624844651407130
|
|||
|
@@ 6 3 -105.186632595835860
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8944 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1133 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8867 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4118
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 49 | | 0.797074 |
|
|||
|
| 6 1 | 1 3 | 17 | | -0.553964 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.070558 |
|
|||
|
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.059677 |
|
|||
|
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | -0.046111 |
|
|||
|
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.068255 |
|
|||
|
| 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.048888 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195052
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044212
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9115 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2783 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7217 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4921
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 49 | | 0.562864 |
|
|||
|
| 6 1 | 1 3 | 17 | | 0.774987 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.052418 |
|
|||
|
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.045080 |
|
|||
|
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.075328 |
|
|||
|
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.043609 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9642
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195221
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043459
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.8358 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.9045 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.0955 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6185
|
|||
|
|
|||
|
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 | 25 | | 0.782211 |
|
|||
|
| 6 1 | 2 3 | 18 | | 0.535378 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.068619 |
|
|||
|
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.090150 |
|
|||
|
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | 0.082619 |
|
|||
|
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.081973 |
|
|||
|
| 2 1 5 1 | 5 10 1 3 | 46 36 | 6423 | 0.064634 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9639
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192774
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053275
|
|||
|
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= 1.096447
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.620854 16.894294
|
|||
|
2 0.658232 17.911401
|
|||
|
3 1.096447 29.835838
|
|||
|
|
|||
|
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 -105.186632455194058
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8943 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1133 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8867 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4117
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 49 | | 0.797066 |
|
|||
|
| 6 1 | 1 3 | 17 | | -0.553975 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.070558 |
|
|||
|
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.059676 |
|
|||
|
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | -0.046111 |
|
|||
|
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.068254 |
|
|||
|
| 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.048887 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195052
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044212
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9114 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2783 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7217 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4921
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 49 | | 0.562880 |
|
|||
|
| 6 1 | 1 3 | 17 | | 0.774976 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.052417 |
|
|||
|
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.045079 |
|
|||
|
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.075327 |
|
|||
|
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.043608 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9642
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195221
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043459
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.8358 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.9045 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.0955 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6185
|
|||
|
|
|||
|
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 | 25 | | 0.782211 |
|
|||
|
| 6 1 | 2 3 | 18 | | 0.535378 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.068619 |
|
|||
|
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.090150 |
|
|||
|
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | 0.082619 |
|
|||
|
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.081973 |
|
|||
|
| 2 1 5 1 | 5 10 1 3 | 46 36 | 6423 | 0.064634 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9639
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192774
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053275
|
|||
|
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= 0.658232
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.620760 16.891733
|
|||
|
2 0.658192 17.910313
|
|||
|
|
|||
|
Converged root to diff. 0.000040 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -105.624887458705004
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8917 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2254 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7746 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4659
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 49 | | 0.797438 |
|
|||
|
| 6 1 | 1 3 | 17 | | -0.554441 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.069617 |
|
|||
|
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.058741 |
|
|||
|
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | -0.045004 |
|
|||
|
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.066940 |
|
|||
|
| 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.048144 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195167
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043702
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9103 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4144 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5856 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5615
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 49 | | 0.563568 |
|
|||
|
| 6 1 | 1 3 | 17 | | 0.775323 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.051567 |
|
|||
|
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.044721 |
|
|||
|
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.073234 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9637
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195361
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042828
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.620760
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.620756 16.891635
|
|||
|
|
|||
|
Converged root to diff. 0.000004 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -105.662323190425340
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8916 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2327 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7673 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4695
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 49 | | 0.797457 |
|
|||
|
| 6 1 | 1 3 | 17 | | -0.554480 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.069558 |
|
|||
|
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.058679 |
|
|||
|
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | -0.044938 |
|
|||
|
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.066862 |
|
|||
|
| 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.048106 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195175
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043668
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 24345
|
|||
|
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= 1.074873
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5940252036 16.1642480468
|
|||
|
2 0.6416888799 17.4612426538
|
|||
|
3 1.0711156917 29.1465406192
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -105.689054155554572
|
|||
|
@@ 6 2 -105.641390479314211
|
|||
|
@@ 6 3 -105.211963667534519
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1642 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9139 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2085 % / 0.8776 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5432
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 49 | | -0.537032 |
|
|||
|
| 6 1 | 1 3 | 17 | | 0.810066 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.031770 |
|
|||
|
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | -0.022054 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198911
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020843
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4612 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6505 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2442 % / 1.1053 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5499
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 49 | | 0.835187 |
|
|||
|
| 6 1 | 1 3 | 17 | | 0.503877 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.027182 |
|
|||
|
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.040157 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198646
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023234
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.1465 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7970 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3662 % / 1.8368 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6628
|
|||
|
|
|||
|
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 | 25 | | -0.362496 |
|
|||
|
| 6 1 | 1 3 | 17 | | 0.225862 |
|
|||
|
| 6 1 | 2 3 | 18 | | 0.879062 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.031052 |
|
|||
|
| 5 2 1 1 | 5 5 2 3 | 19 19 | (-) 1531 | 0.030084 |
|
|||
|
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | -0.070860 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9808
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197785
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029685
|
|||
|
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= 1.071116
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.594019 16.164071
|
|||
|
2 0.641683 17.461073
|
|||
|
3 1.071119 29.146633
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -105.211960258462526
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1641 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9139 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2085 % / 0.8775 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5434
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 49 | | -0.537018 |
|
|||
|
| 6 1 | 1 3 | 17 | | 0.810075 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.031768 |
|
|||
|
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | -0.022052 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198911
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020843
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4611 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6505 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2442 % / 1.1053 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5501
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 49 | | 0.835185 |
|
|||
|
| 6 1 | 1 3 | 17 | | 0.503881 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.027182 |
|
|||
|
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.040157 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198646
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023233
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.1466 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7976 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3661 % / 1.8363 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6638
|
|||
|
|
|||
|
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 | 25 | | -0.362499 |
|
|||
|
| 6 1 | 1 3 | 17 | | 0.225859 |
|
|||
|
| 6 1 | 2 3 | 18 | | 0.879065 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.031050 |
|
|||
|
| 5 2 1 1 | 5 5 2 3 | 19 19 | (-) 1531 | 0.030082 |
|
|||
|
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | -0.070844 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9808
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197785
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029681
|
|||
|
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= 0.641683
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.593833 16.159010
|
|||
|
2 0.641643 17.459990
|
|||
|
|
|||
|
Converged root to diff. 0.000040 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -105.641436517483200
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1590 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9400 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2031 % / 0.8569 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6612
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 49 | | -0.536956 |
|
|||
|
| 6 1 | 1 3 | 17 | | 0.810316 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.030984 |
|
|||
|
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | -0.021493 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9728
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198937
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020591
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4600 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6848 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2385 % / 1.0768 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6622
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 49 | | 0.834153 |
|
|||
|
| 6 1 | 1 3 | 17 | | 0.505799 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.026721 |
|
|||
|
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.039262 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198680
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022937
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.593833
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.593814 16.158496
|
|||
|
|
|||
|
Converged root to diff. 0.000019 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -105.689265556304719
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1585 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9420 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2026 % / 0.8553 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6707
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 49 | | -0.536937 |
|
|||
|
| 6 1 | 1 3 | 17 | | 0.810348 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.030926 |
|
|||
|
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | -0.021455 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9728
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198939
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020571
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 12200
|
|||
|
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= 1.100182
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6208562757 16.8943586582
|
|||
|
2 0.6582347078 17.9114775337
|
|||
|
3 1.0964467633 29.8358341429
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -105.662223083462919
|
|||
|
@@ 7 2 -105.624844651420773
|
|||
|
@@ 7 3 -105.186632595864666
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8944 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1133 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8867 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4118
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 49 | | 0.797074 |
|
|||
|
| 7 1 | 1 3 | 17 | | -0.553964 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.070558 |
|
|||
|
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.059677 |
|
|||
|
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | -0.046111 |
|
|||
|
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.068255 |
|
|||
|
| 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.048888 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195052
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044212
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9115 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2783 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7217 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4921
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 49 | | 0.562864 |
|
|||
|
| 7 1 | 1 3 | 17 | | 0.774987 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.052418 |
|
|||
|
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.045080 |
|
|||
|
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.075328 |
|
|||
|
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.043609 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9642
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195221
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043459
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.8358 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.9045 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.0955 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6185
|
|||
|
|
|||
|
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 | 28 | | 0.782211 |
|
|||
|
| 7 1 | 2 3 | 18 | | 0.535378 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.068619 |
|
|||
|
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.090150 |
|
|||
|
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.081973 |
|
|||
|
| 7 2 1 2 | 6 2 2 1 | 14 41 | 8261 | 0.064634 |
|
|||
|
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | 0.082619 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9639
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192774
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053275
|
|||
|
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= 1.096447
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.620854 16.894294
|
|||
|
2 0.658232 17.911401
|
|||
|
3 1.096447 29.835838
|
|||
|
|
|||
|
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 -105.186632455222735
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8943 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1133 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8867 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4117
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 49 | | 0.797066 |
|
|||
|
| 7 1 | 1 3 | 17 | | -0.553975 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.070558 |
|
|||
|
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.059676 |
|
|||
|
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | -0.046111 |
|
|||
|
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.068254 |
|
|||
|
| 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.048887 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195052
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044212
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9114 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2783 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7217 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4921
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 49 | | 0.562880 |
|
|||
|
| 7 1 | 1 3 | 17 | | 0.774976 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.052417 |
|
|||
|
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.045079 |
|
|||
|
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.075327 |
|
|||
|
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.043608 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9642
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195221
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043459
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.8358 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.9045 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.0955 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6185
|
|||
|
|
|||
|
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 | 28 | | 0.782211 |
|
|||
|
| 7 1 | 2 3 | 18 | | 0.535378 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.068619 |
|
|||
|
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.090150 |
|
|||
|
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.081973 |
|
|||
|
| 7 2 1 2 | 6 2 2 1 | 14 41 | 8261 | 0.064634 |
|
|||
|
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | 0.082619 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9639
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192774
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053275
|
|||
|
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= 0.658232
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.620760 16.891733
|
|||
|
2 0.658192 17.910313
|
|||
|
|
|||
|
Converged root to diff. 0.000040 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -105.624887458707178
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8917 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2254 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7746 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4659
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 49 | | 0.797438 |
|
|||
|
| 7 1 | 1 3 | 17 | | -0.554441 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.069617 |
|
|||
|
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.058741 |
|
|||
|
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | -0.045004 |
|
|||
|
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.066940 |
|
|||
|
| 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.048144 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195167
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043702
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9103 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4144 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5856 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5615
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 49 | | 0.563568 |
|
|||
|
| 7 1 | 1 3 | 17 | | 0.775323 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.051567 |
|
|||
|
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.044721 |
|
|||
|
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.073234 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9637
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195361
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042828
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.620760
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.620756 16.891635
|
|||
|
|
|||
|
Converged root to diff. 0.000004 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -105.662323190416402
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8916 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2327 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7673 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4695
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 49 | | 0.797457 |
|
|||
|
| 7 1 | 1 3 | 17 | | -0.554480 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.069558 |
|
|||
|
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.058679 |
|
|||
|
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | -0.044938 |
|
|||
|
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.066862 |
|
|||
|
| 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.048106 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195175
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043668
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 24345
|
|||
|
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= 1.074873
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5940252036 16.1642480469
|
|||
|
2 0.6416888799 17.4612426534
|
|||
|
3 1.0711156917 29.1465406192
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -105.689054155549726
|
|||
|
@@ 7 2 -105.641390479330141
|
|||
|
@@ 7 3 -105.211963667536452
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1642 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9139 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2085 % / 0.8776 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5432
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 49 | | -0.537032 |
|
|||
|
| 7 1 | 1 3 | 17 | | 0.810066 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.031770 |
|
|||
|
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | -0.022054 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198911
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020843
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4612 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6505 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2442 % / 1.1053 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5499
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 49 | | 0.835187 |
|
|||
|
| 7 1 | 1 3 | 17 | | 0.503877 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.027182 |
|
|||
|
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.040157 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198646
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023234
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.1465 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7970 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3662 % / 1.8368 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6628
|
|||
|
|
|||
|
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 | 28 | | -0.362496 |
|
|||
|
| 7 1 | 1 3 | 17 | | 0.225862 |
|
|||
|
| 7 1 | 2 3 | 18 | | 0.879062 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.031052 |
|
|||
|
| 5 3 1 1 | 5 5 2 3 | 19 19 | (-) 1531 | 0.030084 |
|
|||
|
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | -0.070860 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9808
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197785
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029685
|
|||
|
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= 1.071116
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.594019 16.164071
|
|||
|
2 0.641683 17.461073
|
|||
|
3 1.071119 29.146633
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -105.211960258464330
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1641 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9139 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2085 % / 0.8775 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5434
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 49 | | -0.537018 |
|
|||
|
| 7 1 | 1 3 | 17 | | 0.810075 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.031768 |
|
|||
|
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | -0.022052 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198911
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020843
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4611 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6505 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2442 % / 1.1053 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5501
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 49 | | 0.835185 |
|
|||
|
| 7 1 | 1 3 | 17 | | 0.503881 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.027182 |
|
|||
|
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.040157 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198646
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023233
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.1466 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7976 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3661 % / 1.8363 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6638
|
|||
|
|
|||
|
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 | 28 | | -0.362499 |
|
|||
|
| 7 1 | 1 3 | 17 | | 0.225859 |
|
|||
|
| 7 1 | 2 3 | 18 | | 0.879065 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.031050 |
|
|||
|
| 5 3 1 1 | 5 5 2 3 | 19 19 | (-) 1531 | 0.030082 |
|
|||
|
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | -0.070844 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9808
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197785
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029681
|
|||
|
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= 0.641683
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.593833 16.159010
|
|||
|
2 0.641643 17.459990
|
|||
|
|
|||
|
Converged root to diff. 0.000040 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -105.641436517482802
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1590 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9400 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2031 % / 0.8569 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6612
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 49 | | -0.536956 |
|
|||
|
| 7 1 | 1 3 | 17 | | 0.810316 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.030984 |
|
|||
|
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | -0.021493 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9728
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198937
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020591
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4600 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6848 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2385 % / 1.0768 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6622
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 49 | | 0.834153 |
|
|||
|
| 7 1 | 1 3 | 17 | | 0.505799 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.026721 |
|
|||
|
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.039262 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198680
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022937
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.593833
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.593814 16.158496
|
|||
|
|
|||
|
Converged root to diff. 0.000019 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -105.689265556302317
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1585 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9420 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2026 % / 0.8553 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6707
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 49 | | -0.536937 |
|
|||
|
| 7 1 | 1 3 | 17 | | 0.810348 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.030926 |
|
|||
|
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | -0.021455 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9728
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198939
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020571
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 10808
|
|||
|
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= 1.184704
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.0112584837 27.5177431366
|
|||
|
2 1.0139993556 27.5923260531
|
|||
|
3 1.1826930325 32.1827145085
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -105.271820875460605
|
|||
|
@@ 8 2 -105.269080003629597
|
|||
|
@@ 8 3 -105.100386326749231
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.5177 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6046 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3954 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1874
|
|||
|
|
|||
|
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 | 18 | | 0.668565 |
|
|||
|
| 7 2 | 1 1 | 10 | | 0.668565 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.064707 |
|
|||
|
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.064707 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9499
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194530
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046456
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.5923 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9413 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0587 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8619
|
|||
|
|
|||
|
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 | 18 | | 0.670933 |
|
|||
|
| 7 2 | 1 1 | 10 | | -0.670933 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | -0.042992 |
|
|||
|
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.040624 |
|
|||
|
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.042861 |
|
|||
|
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.042992 |
|
|||
|
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.040624 |
|
|||
|
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.042861 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9544
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195899
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040292
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.1827 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.6373 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.3627 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5471
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 2 | 29 | | 0.959766 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | 0.110735 |
|
|||
|
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.110735 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9725
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192497
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054269
|
|||
|
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= 1.182693
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.011257 27.517704
|
|||
|
2 1.013997 27.592261
|
|||
|
3 1.182695 32.182773
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -105.100384176610177
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.5177 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6046 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3954 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1874
|
|||
|
|
|||
|
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 | 18 | | 0.668566 |
|
|||
|
| 7 2 | 1 1 | 10 | | 0.668566 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.064707 |
|
|||
|
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.064707 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9499
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194530
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046456
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.5923 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9413 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0587 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8619
|
|||
|
|
|||
|
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 | 18 | | 0.670933 |
|
|||
|
| 7 2 | 1 1 | 10 | | -0.670933 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | -0.042992 |
|
|||
|
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.040624 |
|
|||
|
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.042861 |
|
|||
|
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.042992 |
|
|||
|
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.040624 |
|
|||
|
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.042861 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9544
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195899
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040292
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.1828 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.6372 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.3628 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5471
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 2 | 29 | | 0.959766 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | 0.110735 |
|
|||
|
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.110735 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9725
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192496
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054269
|
|||
|
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= 1.013997
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.011279 27.518294
|
|||
|
2 1.013954 27.591082
|
|||
|
|
|||
|
Converged root to diff. 0.000043 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -105.269125736116109
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.5183 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6808 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3192 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2190
|
|||
|
|
|||
|
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 | 18 | | 0.668846 |
|
|||
|
| 7 2 | 1 1 | 10 | | 0.668846 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.063750 |
|
|||
|
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.063750 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9502
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194608
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046127
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.5911 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9875 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0125 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8910
|
|||
|
|
|||
|
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 | 18 | | 0.671101 |
|
|||
|
| 7 2 | 1 1 | 10 | | -0.671101 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | -0.042440 |
|
|||
|
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.040290 |
|
|||
|
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.042322 |
|
|||
|
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.042440 |
|
|||
|
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.040290 |
|
|||
|
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.042322 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9546
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195946
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040063
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.011279
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.011277 27.518249
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -105.271802276681271
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.5182 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6808 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3192 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2190
|
|||
|
|
|||
|
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 | 18 | | 0.668846 |
|
|||
|
| 7 2 | 1 1 | 10 | | 0.668846 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.063750 |
|
|||
|
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.063750 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9502
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194608
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046127
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 21585
|
|||
|
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= 1.165314
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.9913260359 26.9753536395
|
|||
|
2 1.0104737855 27.4963904110
|
|||
|
3 1.1598136034 31.5601335748
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -105.291753323324272
|
|||
|
@@ 8 2 -105.272605573713392
|
|||
|
@@ 8 3 -105.123265755771627
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.9754 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8081 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3025 % / 0.8894 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1049
|
|||
|
|
|||
|
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 | 18 | | 0.666395 |
|
|||
|
| 6 3 | 2 1 | 19 | | -0.200147 |
|
|||
|
| 7 2 | 1 1 | 10 | | 0.666395 |
|
|||
|
| 7 2 | 2 1 | 11 | | -0.200147 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004424 |
|
|||
|
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004715 |
|
|||
|
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004715 |
|
|||
|
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | -0.011436 |
|
|||
|
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.007134 |
|
|||
|
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004424 |
|
|||
|
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010308 |
|
|||
|
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.006550 |
|
|||
|
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.007415 |
|
|||
|
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.006337 |
|
|||
|
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.008485 |
|
|||
|
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.007499 |
|
|||
|
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.007337 |
|
|||
|
| 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.004500 |
|
|||
|
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.011551 |
|
|||
|
| 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | 0.004500 |
|
|||
|
| 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | 0.005430 |
|
|||
|
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004829 |
|
|||
|
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005425 |
|
|||
|
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.015131 |
|
|||
|
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | 0.004705 |
|
|||
|
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.007407 |
|
|||
|
| 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.005015 |
|
|||
|
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005810 |
|
|||
|
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.007192 |
|
|||
|
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004507 |
|
|||
|
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.007415 |
|
|||
|
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.006337 |
|
|||
|
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010308 |
|
|||
|
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.006550 |
|
|||
|
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005425 |
|
|||
|
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.008485 |
|
|||
|
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.007499 |
|
|||
|
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.007337 |
|
|||
|
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.011551 |
|
|||
|
| 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | 0.005430 |
|
|||
|
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004829 |
|
|||
|
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.007407 |
|
|||
|
| 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.005015 |
|
|||
|
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.007192 |
|
|||
|
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004507 |
|
|||
|
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.015131 |
|
|||
|
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | 0.004705 |
|
|||
|
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005810 |
|
|||
|
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.006387 |
|
|||
|
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.005852 |
|
|||
|
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.005471 |
|
|||
|
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.016347 |
|
|||
|
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005857 |
|
|||
|
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.007479 |
|
|||
|
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.016523 |
|
|||
|
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.020747 |
|
|||
|
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.011616 |
|
|||
|
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.015844 |
|
|||
|
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.005293 |
|
|||
|
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.006791 |
|
|||
|
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.009228 |
|
|||
|
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.007668 |
|
|||
|
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.009294 |
|
|||
|
| 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | -0.004761 |
|
|||
|
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | -0.019141 |
|
|||
|
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.020835 |
|
|||
|
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.010703 |
|
|||
|
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005630 |
|
|||
|
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.009089 |
|
|||
|
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.005252 |
|
|||
|
| 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.005093 |
|
|||
|
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.007339 |
|
|||
|
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.007399 |
|
|||
|
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.006581 |
|
|||
|
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.016523 |
|
|||
|
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.020747 |
|
|||
|
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.011616 |
|
|||
|
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.015844 |
|
|||
|
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.005293 |
|
|||
|
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | 0.006791 |
|
|||
|
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.009228 |
|
|||
|
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.007668 |
|
|||
|
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.009294 |
|
|||
|
| 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | -0.004761 |
|
|||
|
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | 0.011436 |
|
|||
|
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.016347 |
|
|||
|
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005857 |
|
|||
|
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.007134 |
|
|||
|
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.007479 |
|
|||
|
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.005252 |
|
|||
|
| 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.005093 |
|
|||
|
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.006387 |
|
|||
|
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.005852 |
|
|||
|
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | 0.005471 |
|
|||
|
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | -0.019141 |
|
|||
|
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.007339 |
|
|||
|
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.007399 |
|
|||
|
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.020835 |
|
|||
|
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.010703 |
|
|||
|
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.005630 |
|
|||
|
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.009089 |
|
|||
|
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | -0.006581 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198805
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004367
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.4964 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2258 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3683 % / 1.4059 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4406
|
|||
|
|
|||
|
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 | 18 | | -0.678102 |
|
|||
|
| 7 2 | 1 1 | 10 | | 0.678102 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.035093 |
|
|||
|
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.035093 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9603
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198218
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026640
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.5601 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5151 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1862 % / 5.2987 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1511
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 2 | 29 | | 0.961912 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.121556 |
|
|||
|
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | 0.049461 |
|
|||
|
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.121556 |
|
|||
|
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | 0.049461 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9797
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194438
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046840
|
|||
|
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= 1.159814
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.991313 26.975003
|
|||
|
2 1.010461 27.496051
|
|||
|
3 1.159817 31.560220
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -105.123262568740287
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.9750 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8081 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3025 % / 0.8894 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1049
|
|||
|
|
|||
|
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 | 18 | | 0.666396 |
|
|||
|
| 6 3 | 2 1 | 19 | | -0.200147 |
|
|||
|
| 7 2 | 1 1 | 10 | | 0.666396 |
|
|||
|
| 7 2 | 2 1 | 11 | | -0.200147 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004424 |
|
|||
|
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004715 |
|
|||
|
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004715 |
|
|||
|
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | -0.011436 |
|
|||
|
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.007134 |
|
|||
|
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004424 |
|
|||
|
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010308 |
|
|||
|
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.006550 |
|
|||
|
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.007415 |
|
|||
|
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.006337 |
|
|||
|
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.008485 |
|
|||
|
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.007499 |
|
|||
|
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.007337 |
|
|||
|
| 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.004500 |
|
|||
|
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.011551 |
|
|||
|
| 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | 0.004500 |
|
|||
|
| 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | 0.005430 |
|
|||
|
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004829 |
|
|||
|
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005426 |
|
|||
|
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.015131 |
|
|||
|
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | 0.004705 |
|
|||
|
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.007407 |
|
|||
|
| 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.005015 |
|
|||
|
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005810 |
|
|||
|
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.007192 |
|
|||
|
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004507 |
|
|||
|
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.007415 |
|
|||
|
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.006337 |
|
|||
|
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010308 |
|
|||
|
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.006550 |
|
|||
|
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005426 |
|
|||
|
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.008485 |
|
|||
|
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.007499 |
|
|||
|
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.007337 |
|
|||
|
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.011551 |
|
|||
|
| 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | 0.005430 |
|
|||
|
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004829 |
|
|||
|
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.007407 |
|
|||
|
| 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.005015 |
|
|||
|
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.007192 |
|
|||
|
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004507 |
|
|||
|
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.015131 |
|
|||
|
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | 0.004705 |
|
|||
|
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005810 |
|
|||
|
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.006387 |
|
|||
|
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.005852 |
|
|||
|
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.005471 |
|
|||
|
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.016347 |
|
|||
|
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005858 |
|
|||
|
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.007479 |
|
|||
|
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.016523 |
|
|||
|
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.020747 |
|
|||
|
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.011616 |
|
|||
|
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.015844 |
|
|||
|
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.005293 |
|
|||
|
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.006791 |
|
|||
|
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.009228 |
|
|||
|
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.007668 |
|
|||
|
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.009294 |
|
|||
|
| 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | -0.004761 |
|
|||
|
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | -0.019141 |
|
|||
|
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.020835 |
|
|||
|
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.010703 |
|
|||
|
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005630 |
|
|||
|
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.009089 |
|
|||
|
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.005252 |
|
|||
|
| 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.005093 |
|
|||
|
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.007339 |
|
|||
|
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.007399 |
|
|||
|
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.006581 |
|
|||
|
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.016523 |
|
|||
|
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.020747 |
|
|||
|
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.011616 |
|
|||
|
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.015844 |
|
|||
|
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.005293 |
|
|||
|
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | 0.006791 |
|
|||
|
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.009228 |
|
|||
|
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.007668 |
|
|||
|
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.009294 |
|
|||
|
| 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | -0.004761 |
|
|||
|
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | 0.011436 |
|
|||
|
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.016347 |
|
|||
|
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005858 |
|
|||
|
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.007134 |
|
|||
|
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.007479 |
|
|||
|
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.005252 |
|
|||
|
| 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.005093 |
|
|||
|
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.006387 |
|
|||
|
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.005852 |
|
|||
|
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | 0.005471 |
|
|||
|
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | -0.019141 |
|
|||
|
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.007339 |
|
|||
|
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.007399 |
|
|||
|
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.020835 |
|
|||
|
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.010703 |
|
|||
|
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.005630 |
|
|||
|
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.009089 |
|
|||
|
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | -0.006581 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198805
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004367
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.4961 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2258 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3683 % / 1.4059 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4406
|
|||
|
|
|||
|
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 | 18 | | -0.678102 |
|
|||
|
| 7 2 | 1 1 | 10 | | 0.678102 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.035093 |
|
|||
|
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.035093 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9603
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198218
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026640
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.5602 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5151 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1862 % / 5.2987 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1511
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 2 | 29 | | 0.961913 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.121556 |
|
|||
|
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | 0.049461 |
|
|||
|
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.121556 |
|
|||
|
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | 0.049461 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9797
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194438
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046840
|
|||
|
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= 1.010461
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.991249 26.973259
|
|||
|
2 1.010509 27.497336
|
|||
|
|
|||
|
Converged root to diff. -0.000047 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -105.272570819561309
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.9733 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8219 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2979 % / 0.8801 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1589
|
|||
|
|
|||
|
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 | 18 | | 0.666461 |
|
|||
|
| 6 3 | 2 1 | 19 | | -0.200103 |
|
|||
|
| 7 2 | 1 1 | 10 | | 0.666461 |
|
|||
|
| 7 2 | 2 1 | 11 | | -0.200103 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004418 |
|
|||
|
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004700 |
|
|||
|
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004700 |
|
|||
|
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | -0.011328 |
|
|||
|
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.007130 |
|
|||
|
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004418 |
|
|||
|
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010281 |
|
|||
|
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.006549 |
|
|||
|
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.007392 |
|
|||
|
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.006336 |
|
|||
|
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.008444 |
|
|||
|
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.007448 |
|
|||
|
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.007290 |
|
|||
|
| 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.004488 |
|
|||
|
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.011525 |
|
|||
|
| 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | 0.004488 |
|
|||
|
| 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | 0.005386 |
|
|||
|
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004818 |
|
|||
|
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005411 |
|
|||
|
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.014931 |
|
|||
|
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | 0.004673 |
|
|||
|
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.007392 |
|
|||
|
| 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.005001 |
|
|||
|
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005796 |
|
|||
|
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.007173 |
|
|||
|
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004499 |
|
|||
|
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.007392 |
|
|||
|
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.006336 |
|
|||
|
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010281 |
|
|||
|
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.006549 |
|
|||
|
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005411 |
|
|||
|
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.008444 |
|
|||
|
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.007448 |
|
|||
|
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.007290 |
|
|||
|
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.011525 |
|
|||
|
| 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | 0.005386 |
|
|||
|
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004818 |
|
|||
|
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.007392 |
|
|||
|
| 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.005001 |
|
|||
|
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.007173 |
|
|||
|
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004499 |
|
|||
|
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.014931 |
|
|||
|
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | 0.004673 |
|
|||
|
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005796 |
|
|||
|
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.006372 |
|
|||
|
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.005840 |
|
|||
|
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.005461 |
|
|||
|
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.016213 |
|
|||
|
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005847 |
|
|||
|
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.007476 |
|
|||
|
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.016295 |
|
|||
|
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.020515 |
|
|||
|
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.011469 |
|
|||
|
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.015673 |
|
|||
|
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.005276 |
|
|||
|
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.006770 |
|
|||
|
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.009202 |
|
|||
|
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.007662 |
|
|||
|
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.009287 |
|
|||
|
| 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | -0.004766 |
|
|||
|
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | -0.019001 |
|
|||
|
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.020602 |
|
|||
|
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.010643 |
|
|||
|
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005618 |
|
|||
|
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.009071 |
|
|||
|
| 4 1 5 1 | 2 11 2 2 | 30 24 | (-) 9009 | -0.004343 |
|
|||
|
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.005210 |
|
|||
|
| 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.005056 |
|
|||
|
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.007326 |
|
|||
|
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.007397 |
|
|||
|
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.006579 |
|
|||
|
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.016295 |
|
|||
|
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.020515 |
|
|||
|
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.011469 |
|
|||
|
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.015673 |
|
|||
|
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.005276 |
|
|||
|
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | 0.006770 |
|
|||
|
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.009202 |
|
|||
|
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.007662 |
|
|||
|
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.009287 |
|
|||
|
| 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | -0.004766 |
|
|||
|
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | 0.011328 |
|
|||
|
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.016213 |
|
|||
|
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005847 |
|
|||
|
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.007130 |
|
|||
|
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.007476 |
|
|||
|
| 4 2 5 2 | 2 6 1 1 | 27 45 | (-) 9657 | -0.004343 |
|
|||
|
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.005210 |
|
|||
|
| 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.005056 |
|
|||
|
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.006372 |
|
|||
|
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.005840 |
|
|||
|
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | 0.005461 |
|
|||
|
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | -0.019001 |
|
|||
|
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.007326 |
|
|||
|
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.007397 |
|
|||
|
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.020602 |
|
|||
|
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.010643 |
|
|||
|
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.005618 |
|
|||
|
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.009071 |
|
|||
|
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | -0.006579 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198818
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004342
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.4973 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2514 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3624 % / 1.3862 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4959
|
|||
|
|
|||
|
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 | 18 | | -0.678201 |
|
|||
|
| 7 2 | 1 1 | 10 | | 0.678201 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.034586 |
|
|||
|
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.034586 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9604
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198244
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026447
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.991249
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.991242 26.973065
|
|||
|
|
|||
|
Converged root to diff. 0.000007 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -105.291837445517217
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.9731 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8234 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2975 % / 0.8792 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1646
|
|||
|
|
|||
|
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 | 18 | | 0.666468 |
|
|||
|
| 6 3 | 2 1 | 19 | | -0.200097 |
|
|||
|
| 7 2 | 1 1 | 10 | | 0.666468 |
|
|||
|
| 7 2 | 2 1 | 11 | | -0.200097 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004417 |
|
|||
|
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004697 |
|
|||
|
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004697 |
|
|||
|
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | -0.011314 |
|
|||
|
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.007127 |
|
|||
|
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004417 |
|
|||
|
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010276 |
|
|||
|
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.006549 |
|
|||
|
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.007388 |
|
|||
|
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.006335 |
|
|||
|
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.008441 |
|
|||
|
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.007444 |
|
|||
|
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.007286 |
|
|||
|
| 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.004486 |
|
|||
|
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.011522 |
|
|||
|
| 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | 0.004486 |
|
|||
|
| 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | 0.005382 |
|
|||
|
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004817 |
|
|||
|
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005410 |
|
|||
|
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.014916 |
|
|||
|
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | 0.004669 |
|
|||
|
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.007390 |
|
|||
|
| 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.005000 |
|
|||
|
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005795 |
|
|||
|
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.007170 |
|
|||
|
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004499 |
|
|||
|
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.007388 |
|
|||
|
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.006335 |
|
|||
|
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010276 |
|
|||
|
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.006549 |
|
|||
|
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005410 |
|
|||
|
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.008441 |
|
|||
|
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.007444 |
|
|||
|
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.007286 |
|
|||
|
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.011522 |
|
|||
|
| 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | 0.005382 |
|
|||
|
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004817 |
|
|||
|
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.007390 |
|
|||
|
| 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.005000 |
|
|||
|
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.007170 |
|
|||
|
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004499 |
|
|||
|
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.014916 |
|
|||
|
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | 0.004669 |
|
|||
|
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005795 |
|
|||
|
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.006369 |
|
|||
|
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.005835 |
|
|||
|
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.005457 |
|
|||
|
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.016196 |
|
|||
|
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005844 |
|
|||
|
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.007474 |
|
|||
|
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.016277 |
|
|||
|
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.020495 |
|
|||
|
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.011456 |
|
|||
|
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.015657 |
|
|||
|
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.005275 |
|
|||
|
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.006766 |
|
|||
|
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.009198 |
|
|||
|
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.007660 |
|
|||
|
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.009286 |
|
|||
|
| 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | -0.004766 |
|
|||
|
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | -0.018983 |
|
|||
|
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.020584 |
|
|||
|
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.010636 |
|
|||
|
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005616 |
|
|||
|
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.009069 |
|
|||
|
| 4 1 5 1 | 2 11 2 2 | 30 24 | (-) 9009 | -0.004344 |
|
|||
|
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.005201 |
|
|||
|
| 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.005047 |
|
|||
|
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.007323 |
|
|||
|
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.007395 |
|
|||
|
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.006578 |
|
|||
|
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.016277 |
|
|||
|
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.020495 |
|
|||
|
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.011456 |
|
|||
|
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.015657 |
|
|||
|
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.005275 |
|
|||
|
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | 0.006766 |
|
|||
|
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.009198 |
|
|||
|
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.007660 |
|
|||
|
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.009286 |
|
|||
|
| 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | -0.004766 |
|
|||
|
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | 0.011314 |
|
|||
|
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.016196 |
|
|||
|
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005844 |
|
|||
|
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.007127 |
|
|||
|
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.007474 |
|
|||
|
| 4 2 5 2 | 2 6 1 1 | 27 45 | (-) 9657 | -0.004344 |
|
|||
|
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.005201 |
|
|||
|
| 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.005047 |
|
|||
|
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.006369 |
|
|||
|
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.005835 |
|
|||
|
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | 0.005457 |
|
|||
|
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | -0.018983 |
|
|||
|
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.007323 |
|
|||
|
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.007395 |
|
|||
|
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.020584 |
|
|||
|
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.010636 |
|
|||
|
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.005616 |
|
|||
|
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.009069 |
|
|||
|
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | -0.006578 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198820
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004339
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -105.9216706147
|
|||
|
Total MP2 energy: -106.2622175662
|
|||
|
Total CC2 energy: -106.2632816536
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.6924882 | 18.84356 | 151983.584 | 96.93 |
|
|||
|
| ^1Ag | 2 | 0.7146215 | 19.44584 | 156841.296 | 96.81 |
|
|||
|
| ^1Ag | 3 | 0.8025470 | 21.83841 | 176138.696 | 95.98 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.6022428 | 16.38786 | 132177.023 | 99.50 |
|
|||
|
| ^3Ag | 2 | 0.6867455 | 18.68730 | 150723.225 | 98.77 |
|
|||
|
| ^3Ag | 3 | 0.7837189 | 21.32608 | 172006.416 | 98.73 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.6490177 | 17.66067 | 142442.921 | 97.18 |
|
|||
|
| ^1B3u | 2 | 0.6728352 | 18.30878 | 147670.252 | 96.44 |
|
|||
|
| ^1B3u | 3 | 1.0586038 | 28.80608 | 232336.683 | 96.67 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.5679289 | 15.45413 | 124645.976 | 99.40 |
|
|||
|
| ^3B3u | 2 | 0.6618748 | 18.01053 | 145264.718 | 98.91 |
|
|||
|
| ^3B3u | 3 | 1.0355506 | 28.17876 | 227277.076 | 98.99 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.6490177 | 17.66067 | 142442.921 | 97.18 |
|
|||
|
| ^1B2u | 2 | 0.6728352 | 18.30878 | 147670.252 | 96.44 |
|
|||
|
| ^1B2u | 3 | 1.0586038 | 28.80608 | 232336.683 | 96.67 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.5679289 | 15.45413 | 124645.976 | 99.40 |
|
|||
|
| ^3B2u | 2 | 0.6618748 | 18.01053 | 145264.718 | 98.91 |
|
|||
|
| ^3B2u | 3 | 1.0355506 | 28.17876 | 227277.076 | 98.99 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 1.0463408 | 28.47238 | 229645.254 | 96.80 |
|
|||
|
| ^1B1g | 2 | 1.0506278 | 28.58904 | 230586.147 | 96.88 |
|
|||
|
| ^1B1g | 3 | 1.2162958 | 33.09709 | 266946.065 | 97.11 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 1.0335072 | 28.12316 | 226828.609 | 98.98 |
|
|||
|
| ^3B1g | 2 | 1.0519225 | 28.62427 | 230870.308 | 98.89 |
|
|||
|
| ^3B1g | 3 | 1.2040036 | 32.76260 | 264248.233 | 99.19 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.6595212 | 17.94649 | 144748.178 | 97.05 |
|
|||
|
| ^1B1u | 2 | 0.7013058 | 19.08350 | 153918.827 | 96.13 |
|
|||
|
| ^1B1u | 3 | 0.7744547 | 21.07399 | 169973.164 | 96.52 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.5947520 | 16.18402 | 130532.965 | 99.51 |
|
|||
|
| ^3B1u | 2 | 0.6879072 | 18.71891 | 150978.186 | 98.96 |
|
|||
|
| ^3B1u | 3 | 0.7635406 | 20.77700 | 167577.782 | 98.79 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.6237810 | 16.97394 | 136904.095 | 96.96 |
|
|||
|
| ^1B2g | 2 | 0.6587367 | 17.92514 | 144575.997 | 96.89 |
|
|||
|
| ^1B2g | 3 | 1.1014272 | 29.97136 | 241735.334 | 96.04 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.5949493 | 16.18939 | 130576.281 | 99.25 |
|
|||
|
| ^3B2g | 2 | 0.6431543 | 17.50112 | 141156.057 | 99.10 |
|
|||
|
| ^3B2g | 3 | 1.0774632 | 29.31927 | 236475.836 | 98.86 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.6237810 | 16.97394 | 136904.095 | 96.96 |
|
|||
|
| ^1B3g | 2 | 0.6587367 | 17.92514 | 144575.997 | 96.89 |
|
|||
|
| ^1B3g | 3 | 1.1014272 | 29.97136 | 241735.334 | 96.04 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.5949493 | 16.18939 | 130576.281 | 99.25 |
|
|||
|
| ^3B3g | 2 | 0.6431543 | 17.50112 | 141156.057 | 99.10 |
|
|||
|
| ^3B3g | 3 | 1.0774632 | 29.31927 | 236475.836 | 98.86 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 1.0161408 | 27.65060 | 223017.135 | 97.19 |
|
|||
|
| ^1Au | 2 | 1.0166761 | 27.66516 | 223134.600 | 96.95 |
|
|||
|
| ^1Au | 3 | 1.1921304 | 32.43952 | 261642.368 | 97.68 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.9924241 | 27.00523 | 217811.901 | 99.13 |
|
|||
|
| ^3Au | 2 | 1.0167746 | 27.66785 | 223156.237 | 98.94 |
|
|||
|
| ^3Au | 3 | 1.1733716 | 31.92906 | 257525.292 | 99.37 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -105.5707934860
|
|||
|
2 ^1Ag -105.5486601191
|
|||
|
3 ^1Ag -105.4607346958
|
|||
|
1 ^3Ag -105.6610388188
|
|||
|
2 ^3Ag -105.5765361046
|
|||
|
3 ^3Ag -105.4795627501
|
|||
|
1 ^1B3u -105.6142639441
|
|||
|
2 ^1B3u -105.5904464722
|
|||
|
3 ^1B3u -105.2046778226
|
|||
|
1 ^3B3u -105.6953527923
|
|||
|
2 ^3B3u -105.6014068904
|
|||
|
3 ^3B3u -105.2277310901
|
|||
|
1 ^1B2u -105.6142639440
|
|||
|
2 ^1B2u -105.5904464722
|
|||
|
3 ^1B2u -105.2046778230
|
|||
|
1 ^3B2u -105.6953527923
|
|||
|
2 ^3B2u -105.6014068903
|
|||
|
3 ^3B2u -105.2277310903
|
|||
|
1 ^1B1g -105.2169408771
|
|||
|
2 ^1B1g -105.2126538523
|
|||
|
3 ^1B1g -105.0469858770
|
|||
|
1 ^3B1g -105.2297744584
|
|||
|
2 ^3B1g -105.2113591185
|
|||
|
3 ^3B1g -105.0592781024
|
|||
|
1 ^1B1u -105.6037604218
|
|||
|
2 ^1B1u -105.5619758694
|
|||
|
3 ^1B1u -105.4888269270
|
|||
|
1 ^3B1u -105.6685296994
|
|||
|
2 ^3B1u -105.5753744147
|
|||
|
3 ^3B1u -105.4997410914
|
|||
|
1 ^1B2g -105.6395006930
|
|||
|
2 ^1B2g -105.6045449354
|
|||
|
3 ^1B2g -105.1618544199
|
|||
|
1 ^3B2g -105.6683323369
|
|||
|
2 ^3B2g -105.6201273276
|
|||
|
3 ^3B2g -105.1858184564
|
|||
|
1 ^1B3g -105.6395006928
|
|||
|
2 ^1B3g -105.6045449355
|
|||
|
3 ^1B3g -105.1618544202
|
|||
|
1 ^3B3g -105.6683323368
|
|||
|
2 ^3B3g -105.6201273275
|
|||
|
3 ^3B3g -105.1858184564
|
|||
|
1 ^1Au -105.2471408119
|
|||
|
2 ^1Au -105.2466055994
|
|||
|
3 ^1Au -105.0711512975
|
|||
|
1 ^3Au -105.2708576031
|
|||
|
2 ^3Au -105.2465070136
|
|||
|
3 ^3Au -105.0899100774
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -105.9216706147
|
|||
|
Total RSTAR energy: -106.2632816536
|
|||
|
Total CCSD energy: -106.2752179038
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.6927983 | 18.85200 | 152051.643 | 96.28 |
|
|||
|
| ^1Ag | 2 | 0.7129894 | 19.40143 | 156483.075 | 96.01 |
|
|||
|
| ^1Ag | 3 | 0.8037940 | 21.87235 | 176412.400 | 95.40 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.6013450 | 16.36343 | 131979.972 | 99.40 |
|
|||
|
| ^3Ag | 2 | 0.6876673 | 18.71238 | 150925.536 | 98.65 |
|
|||
|
| ^3Ag | 3 | 0.7848909 | 21.35797 | 172263.633 | 98.64 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.6469301 | 17.60386 | 141984.746 | 96.22 |
|
|||
|
| ^1B3u | 2 | 0.6713210 | 18.26757 | 147337.934 | 95.79 |
|
|||
|
| ^1B3u | 3 | 1.0561770 | 28.74004 | 231804.056 | 95.71 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.5668060 | 15.42358 | 124399.544 | 99.25 |
|
|||
|
| ^3B3u | 2 | 0.6597492 | 17.95269 | 144798.214 | 98.74 |
|
|||
|
| ^3B3u | 3 | 1.0332473 | 28.11609 | 226771.569 | 98.75 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.6469301 | 17.60386 | 141984.746 | 96.22 |
|
|||
|
| ^1B2u | 2 | 0.6713210 | 18.26757 | 147337.934 | 95.79 |
|
|||
|
| ^1B2u | 3 | 1.0561770 | 28.74004 | 231804.056 | 95.71 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.5668060 | 15.42358 | 124399.544 | 99.25 |
|
|||
|
| ^3B2u | 2 | 0.6597492 | 17.95269 | 144798.214 | 98.74 |
|
|||
|
| ^3B2u | 3 | 1.0332473 | 28.11609 | 226771.569 | 98.75 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 1.0428157 | 28.37646 | 228871.579 | 96.02 |
|
|||
|
| ^1B1g | 2 | 1.0460513 | 28.46450 | 229581.714 | 95.96 |
|
|||
|
| ^1B1g | 3 | 1.2047236 | 32.78220 | 264406.276 | 93.56 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 1.0294872 | 28.01377 | 225946.330 | 98.78 |
|
|||
|
| ^3B1g | 2 | 1.0474982 | 28.50388 | 229899.282 | 98.68 |
|
|||
|
| ^3B1g | 3 | 1.1960979 | 32.54748 | 262513.136 | 98.78 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.6570756 | 17.87994 | 144211.417 | 95.91 |
|
|||
|
| ^1B1u | 2 | 0.7008948 | 19.07232 | 153828.626 | 95.33 |
|
|||
|
| ^1B1u | 3 | 0.7759204 | 21.11387 | 170294.841 | 95.81 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.5939373 | 16.16186 | 130354.172 | 99.40 |
|
|||
|
| ^3B1u | 2 | 0.6875115 | 18.70814 | 150891.334 | 98.83 |
|
|||
|
| ^3B1u | 3 | 0.7655643 | 20.83207 | 168021.948 | 98.67 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.6207485 | 16.89143 | 136238.548 | 95.97 |
|
|||
|
| ^1B2g | 2 | 0.6586699 | 17.92332 | 144561.342 | 96.27 |
|
|||
|
| ^1B2g | 3 | 1.1001815 | 29.93746 | 241461.936 | 94.91 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.5933741 | 16.14653 | 130230.566 | 99.12 |
|
|||
|
| ^3B2g | 2 | 0.6416167 | 17.45928 | 140818.593 | 98.92 |
|
|||
|
| ^3B2g | 3 | 1.0748728 | 29.24878 | 235907.302 | 98.53 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.6207485 | 16.89143 | 136238.548 | 95.97 |
|
|||
|
| ^1B3g | 2 | 0.6586699 | 17.92332 | 144561.342 | 96.27 |
|
|||
|
| ^1B3g | 3 | 1.1001815 | 29.93746 | 241461.936 | 94.91 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.5933741 | 16.14653 | 130230.566 | 99.12 |
|
|||
|
| ^3B3g | 2 | 0.6416167 | 17.45928 | 140818.593 | 98.92 |
|
|||
|
| ^3B3g | 3 | 1.0748728 | 29.24878 | 235907.302 | 98.53 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 1.0130222 | 27.56574 | 222332.662 | 95.88 |
|
|||
|
| ^1Au | 2 | 1.0149737 | 27.61884 | 222760.976 | 96.76 |
|
|||
|
| ^1Au | 3 | 1.1847044 | 32.23745 | 260012.552 | 95.62 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.9913172 | 26.97511 | 217568.986 | 99.07 |
|
|||
|
| ^3Au | 2 | 1.0124621 | 27.55050 | 222209.744 | 98.68 |
|
|||
|
| ^3Au | 3 | 1.1653137 | 31.70980 | 255756.795 | 98.60 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -105.5824196376
|
|||
|
2 ^1Ag -105.5622285455
|
|||
|
3 ^1Ag -105.4714238613
|
|||
|
1 ^3Ag -105.6738729007
|
|||
|
2 ^3Ag -105.5875505587
|
|||
|
3 ^3Ag -105.4903270336
|
|||
|
1 ^1B3u -105.6282877950
|
|||
|
2 ^1B3u -105.6038968766
|
|||
|
3 ^1B3u -105.2190409028
|
|||
|
1 ^3B3u -105.7084118704
|
|||
|
2 ^3B3u -105.6154686892
|
|||
|
3 ^3B3u -105.2419705997
|
|||
|
1 ^1B2u -105.6282877949
|
|||
|
2 ^1B2u -105.6038968764
|
|||
|
3 ^1B2u -105.2190409027
|
|||
|
1 ^3B2u -105.7084118704
|
|||
|
2 ^3B2u -105.6154686890
|
|||
|
3 ^3B2u -105.2419705996
|
|||
|
1 ^1B1g -105.2324022488
|
|||
|
2 ^1B1g -105.2291666383
|
|||
|
3 ^1B1g -105.0704942541
|
|||
|
1 ^3B1g -105.2457306677
|
|||
|
2 ^3B1g -105.2277196917
|
|||
|
3 ^3B1g -105.0791200350
|
|||
|
1 ^1B1u -105.6181423367
|
|||
|
2 ^1B1u -105.5743231071
|
|||
|
3 ^1B1u -105.4992975110
|
|||
|
1 ^3B1u -105.6812805889
|
|||
|
2 ^3B1u -105.5877063924
|
|||
|
3 ^3B1u -105.5096535700
|
|||
|
1 ^1B2g -105.6544693971
|
|||
|
2 ^1B2g -105.6165479576
|
|||
|
3 ^1B2g -105.1750363606
|
|||
|
1 ^3B2g -105.6818437795
|
|||
|
2 ^3B2g -105.6336011786
|
|||
|
3 ^3B2g -105.2003451379
|
|||
|
1 ^1B3g -105.6544693971
|
|||
|
2 ^1B3g -105.6165479575
|
|||
|
3 ^1B3g -105.1750363605
|
|||
|
1 ^3B3g -105.6818437795
|
|||
|
2 ^3B3g -105.6336011784
|
|||
|
3 ^3B3g -105.2003451379
|
|||
|
1 ^1Au -105.2621957488
|
|||
|
2 ^1Au -105.2602442078
|
|||
|
3 ^1Au -105.0905135343
|
|||
|
1 ^3Au -105.2839006545
|
|||
|
2 ^3Au -105.2627558030
|
|||
|
3 ^3Au -105.1099041910
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -105.9216706147
|
|||
|
Total RSTAR energy: -106.2752179038
|
|||
|
Total CC3 energy: -106.2830793592
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.6920729 | 18.83226 | 151892.433 | 95.47 |
|
|||
|
| ^1Ag | 2 | 0.7109878 | 19.34696 | 156043.789 | 95.11 |
|
|||
|
| ^1Ag | 3 | 0.8018957 | 21.82069 | 175995.760 | 94.20 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.6020343 | 16.38219 | 132131.258 | 99.28 |
|
|||
|
| ^3Ag | 2 | 0.6868191 | 18.68930 | 150739.372 | 98.28 |
|
|||
|
| ^3Ag | 3 | 0.7837319 | 21.32643 | 172009.264 | 98.27 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.6469868 | 17.60541 | 141997.196 | 95.52 |
|
|||
|
| ^1B3u | 2 | 0.6703390 | 18.24085 | 147122.408 | 94.76 |
|
|||
|
| ^1B3u | 3 | 1.0537725 | 28.67461 | 231276.320 | 94.43 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.5677856 | 15.45023 | 124614.541 | 99.12 |
|
|||
|
| ^3B3u | 2 | 0.6592630 | 17.93946 | 144691.496 | 98.43 |
|
|||
|
| ^3B3u | 3 | 1.0314329 | 28.06672 | 226373.345 | 98.29 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.6469868 | 17.60541 | 141997.196 | 95.52 |
|
|||
|
| ^1B2u | 2 | 0.6703390 | 18.24085 | 147122.408 | 94.76 |
|
|||
|
| ^1B2u | 3 | 1.0537725 | 28.67461 | 231276.320 | 94.43 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.5677856 | 15.45023 | 124614.541 | 99.12 |
|
|||
|
| ^3B2u | 2 | 0.6592630 | 17.93946 | 144691.496 | 98.43 |
|
|||
|
| ^3B2u | 3 | 1.0314329 | 28.06672 | 226373.345 | 98.29 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 1.0409298 | 28.32514 | 228457.681 | 94.90 |
|
|||
|
| ^1B1g | 2 | 1.0443157 | 28.41728 | 229200.795 | 94.78 |
|
|||
|
| ^1B1g | 3 | 1.1915086 | 32.42260 | 261505.915 | 57.72 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 1.0282301 | 27.97957 | 225670.431 | 98.40 |
|
|||
|
| ^3B1g | 2 | 1.0457233 | 28.45558 | 229509.728 | 98.25 |
|
|||
|
| ^3B1g | 3 | 1.1948025 | 32.51223 | 262228.832 | 98.13 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.6561140 | 17.85377 | 144000.370 | 95.15 |
|
|||
|
| ^1B1u | 2 | 0.6995152 | 19.03478 | 153525.844 | 94.25 |
|
|||
|
| ^1B1u | 3 | 0.7749619 | 21.08779 | 170084.483 | 94.79 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.5946090 | 16.18013 | 130501.583 | 99.29 |
|
|||
|
| ^3B1u | 2 | 0.6874872 | 18.70748 | 150886.004 | 98.54 |
|
|||
|
| ^3B1u | 3 | 0.7646229 | 20.80645 | 167815.336 | 98.34 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.6207562 | 16.89163 | 136240.230 | 95.23 |
|
|||
|
| ^1B2g | 2 | 0.6581919 | 17.91031 | 144456.423 | 95.41 |
|
|||
|
| ^1B2g | 3 | 1.0964469 | 29.83584 | 240642.278 | 92.90 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.5938138 | 16.15850 | 130327.064 | 98.94 |
|
|||
|
| ^3B2g | 2 | 0.6416428 | 17.45999 | 140824.325 | 98.68 |
|
|||
|
| ^3B2g | 3 | 1.0711191 | 29.14663 | 235083.468 | 97.80 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.6207562 | 16.89163 | 136240.230 | 95.23 |
|
|||
|
| ^1B3g | 2 | 0.6581919 | 17.91031 | 144456.423 | 95.41 |
|
|||
|
| ^1B3g | 3 | 1.0964469 | 29.83584 | 240642.278 | 92.90 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.5938138 | 16.15850 | 130327.064 | 98.94 |
|
|||
|
| ^3B3g | 2 | 0.6416428 | 17.45999 | 140824.325 | 98.68 |
|
|||
|
| ^3B3g | 3 | 1.0711191 | 29.14663 | 235083.468 | 97.80 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 1.0112771 | 27.51825 | 221949.663 | 94.68 |
|
|||
|
| ^1Au | 2 | 1.0139536 | 27.59108 | 222537.096 | 95.99 |
|
|||
|
| ^1Au | 3 | 1.1826952 | 32.18277 | 259571.587 | 92.64 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.9912419 | 26.97306 | 217552.452 | 98.82 |
|
|||
|
| ^3Au | 2 | 1.0105085 | 27.49734 | 221780.987 | 98.25 |
|
|||
|
| ^3Au | 3 | 1.1598168 | 31.56022 | 254550.360 | 94.52 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -105.5910065040
|
|||
|
2 ^1Ag -105.5720915339
|
|||
|
3 ^1Ag -105.4811836671
|
|||
|
1 ^3Ag -105.6810450439
|
|||
|
2 ^3Ag -105.5962602396
|
|||
|
3 ^3Ag -105.4993474781
|
|||
|
1 ^1B3u -105.6360925220
|
|||
|
2 ^1B3u -105.6127403393
|
|||
|
3 ^1B3u -105.2293068991
|
|||
|
1 ^3B3u -105.7152937281
|
|||
|
2 ^3B3u -105.6238163898
|
|||
|
3 ^3B3u -105.2516464991
|
|||
|
1 ^1B2u -105.6360925220
|
|||
|
2 ^1B2u -105.6127403393
|
|||
|
3 ^1B2u -105.2293068991
|
|||
|
1 ^3B2u -105.7152937281
|
|||
|
2 ^3B2u -105.6238163898
|
|||
|
3 ^3B2u -105.2516464991
|
|||
|
1 ^1B1g -105.2421495637
|
|||
|
2 ^1B1g -105.2387636861
|
|||
|
3 ^1B1g -105.0915707268
|
|||
|
1 ^3B1g -105.2548492108
|
|||
|
2 ^3B1g -105.2373560847
|
|||
|
3 ^3B1g -105.0882768764
|
|||
|
1 ^1B1u -105.6269653921
|
|||
|
2 ^1B1u -105.5835641375
|
|||
|
3 ^1B1u -105.5081174283
|
|||
|
1 ^3B1u -105.6884703886
|
|||
|
2 ^3B1u -105.5955921325
|
|||
|
3 ^3B1u -105.5184564205
|
|||
|
1 ^1B2g -105.6623231904
|
|||
|
2 ^1B2g -105.6248874587
|
|||
|
3 ^1B2g -105.1866324552
|
|||
|
1 ^3B2g -105.6892655563
|
|||
|
2 ^3B2g -105.6414365175
|
|||
|
3 ^3B2g -105.2119602585
|
|||
|
1 ^1B3g -105.6623231904
|
|||
|
2 ^1B3g -105.6248874587
|
|||
|
3 ^1B3g -105.1866324552
|
|||
|
1 ^3B3g -105.6892655563
|
|||
|
2 ^3B3g -105.6414365175
|
|||
|
3 ^3B3g -105.2119602585
|
|||
|
1 ^1Au -105.2718022767
|
|||
|
2 ^1Au -105.2691257361
|
|||
|
3 ^1Au -105.1003841766
|
|||
|
1 ^3Au -105.2918374455
|
|||
|
2 ^3Au -105.2725708196
|
|||
|
3 ^3Au -105.1232625687
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 6651.227 1686.288
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 08:58:34 2019
|
|||
|
Host name : nazare024.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 1 hour 50 minutes 52 seconds
|
|||
|
Total wall time used in DALTON: 28 minutes 6 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 08:58:34 2019
|
|||
|
Host name : nazare024.cluster
|