16515 lines
690 KiB
Plaintext
16515 lines
690 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 08:26:01 2019
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Host name : nazare020.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icc
|
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C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
|
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C++ compiler version | icpc (ICC) 18.0.3 20180410
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Static linking | ON
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVDZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 2.400
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 1.20000000 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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|
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|
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Isotopic Masses
|
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---------------
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|
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N _1 14.003074
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N _2 14.003074
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|
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|
Total mass: 28.006148 amu
|
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Natural abundance: 99.261 %
|
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|
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Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
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|
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|
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Atoms and basis sets
|
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|
--------------------
|
|||
|
|
|||
|
Number of atom types : 1
|
|||
|
Total number of atoms: 2
|
|||
|
|
|||
|
Basis set used is "cc-pVDZ" from the basis set library.
|
|||
|
|
|||
|
label atoms charge prim cont basis
|
|||
|
----------------------------------------------------------------------
|
|||
|
N 2 7.0000 27 15 [9s4p1d|3s2p1d]
|
|||
|
----------------------------------------------------------------------
|
|||
|
total: 2 14.0000 54 30
|
|||
|
----------------------------------------------------------------------
|
|||
|
Cartesian basis used.
|
|||
|
(Note that d, f, ... atomic GTOs are not all normalized.)
|
|||
|
|
|||
|
Threshold for neglecting AO integrals: 1.00D-12
|
|||
|
|
|||
|
|
|||
|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.2000000000
|
|||
|
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2000000000
|
|||
|
|
|||
|
|
|||
|
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: 1.270025 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
|
|||
|
between atoms 2 and 1, "N _2" and "N _1".
|
|||
|
|
|||
|
Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: N _2 N _1 1.270025
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 11.293229 0.000000 1.000000 0.000000
|
|||
|
IC 11.293229 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 44750.62 MHz ( 1.492720 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 20.416666666667 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
|
|||
|
|
|||
|
|
|||
|
Symmetry Ag ( 1)
|
|||
|
|
|||
|
1 N s 1 + 2
|
|||
|
2 N s 3 + 4
|
|||
|
3 N s 5 + 6
|
|||
|
4 N pz 11 - 12
|
|||
|
5 N pz 17 - 18
|
|||
|
6 N dxx 19 + 20
|
|||
|
7 N dyy 25 + 26
|
|||
|
8 N dzz 29 + 30
|
|||
|
|
|||
|
|
|||
|
Symmetry B3u( 2)
|
|||
|
|
|||
|
9 N px 7 + 8
|
|||
|
10 N px 13 + 14
|
|||
|
11 N dxz 23 - 24
|
|||
|
|
|||
|
|
|||
|
Symmetry B2u( 3)
|
|||
|
|
|||
|
12 N py 9 + 10
|
|||
|
13 N py 15 + 16
|
|||
|
14 N dyz 27 - 28
|
|||
|
|
|||
|
|
|||
|
Symmetry B1g( 4)
|
|||
|
|
|||
|
15 N dxy 21 + 22
|
|||
|
|
|||
|
|
|||
|
Symmetry B1u( 5)
|
|||
|
|
|||
|
16 N s 1 - 2
|
|||
|
17 N s 3 - 4
|
|||
|
18 N s 5 - 6
|
|||
|
19 N pz 11 + 12
|
|||
|
20 N pz 17 + 18
|
|||
|
21 N dxx 19 - 20
|
|||
|
22 N dyy 25 - 26
|
|||
|
23 N dzz 29 - 30
|
|||
|
|
|||
|
|
|||
|
Symmetry B2g( 6)
|
|||
|
|
|||
|
24 N px 7 - 8
|
|||
|
25 N px 13 - 14
|
|||
|
26 N dxz 23 + 24
|
|||
|
|
|||
|
|
|||
|
Symmetry B3g( 7)
|
|||
|
|
|||
|
27 N py 9 - 10
|
|||
|
28 N py 15 - 16
|
|||
|
29 N dyz 27 + 28
|
|||
|
|
|||
|
|
|||
|
Symmetry Au ( 8)
|
|||
|
|
|||
|
30 N dxy 21 - 22
|
|||
|
|
|||
|
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
|||
|
|
|||
|
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| Starting in Integral Section (HERMIT) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***************************************************************************************
|
|||
|
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
|||
|
***************************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*************************************************************************
|
|||
|
****************** Output from HERMIT input processing ******************
|
|||
|
*************************************************************************
|
|||
|
|
|||
|
|
|||
|
Default print level: 1
|
|||
|
|
|||
|
* Nuclear model: Point charge
|
|||
|
|
|||
|
Calculation of one- and two-electron Hamiltonian integrals.
|
|||
|
|
|||
|
The following one-electron property integrals are calculated as requested:
|
|||
|
- overlap integrals
|
|||
|
- dipole length integrals
|
|||
|
- Geometrical derivatives of overlap integrals
|
|||
|
- Geometrical derivatives of one-electron Hamiltonian integrals
|
|||
|
|
|||
|
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
|
|||
|
|
|||
|
************************************************************************
|
|||
|
************************** Output from HERINT **************************
|
|||
|
************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Nuclear contribution to dipole moments
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
All dipole components are zero by symmetry
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
|
|||
|
HERMIT - Megabytes written: 0.179
|
|||
|
|
|||
|
Total CPU time used in HERMIT: 0.05 seconds
|
|||
|
Total wall time used in HERMIT: 0.03 seconds
|
|||
|
|
|||
|
|
|||
|
.----------------------------------.
|
|||
|
| End of Integral Section (HERMIT) |
|
|||
|
`----------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.--------------------------------------------.
|
|||
|
| Starting in Wave Function Section (SIRIUS) |
|
|||
|
`--------------------------------------------'
|
|||
|
|
|||
|
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
|||
|
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
|||
|
|
|||
|
*** Output from Huckel module :
|
|||
|
|
|||
|
Using EWMO model: F
|
|||
|
Using EHT model: T
|
|||
|
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 1
|
|||
|
-15.682495 -1.298979 -0.508019
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 2
|
|||
|
-0.619055
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 3
|
|||
|
-0.619055
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 5
|
|||
|
-15.681787 -0.832970 -0.273349
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 6
|
|||
|
-0.398345
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 7
|
|||
|
-0.398345
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 08:26:01 2019
|
|||
|
Host name : nazare020.cluster
|
|||
|
|
|||
|
Title lines from ".mol" input file:
|
|||
|
N2/Scan
|
|||
|
Dalton Run w/o symmetry
|
|||
|
|
|||
|
Print level on unit LUPRI = 2 is 0
|
|||
|
Print level on unit LUW4 = 2 is 5
|
|||
|
|
|||
|
@ (Integral direct) CC calculation.
|
|||
|
|
|||
|
@ This is a combination run starting with
|
|||
|
@ a restricted, closed shell Hartree-Fock calculation
|
|||
|
|
|||
|
|
|||
|
Initial molecular orbitals are obtained according to
|
|||
|
".MOSTART EHT " input option
|
|||
|
|
|||
|
Wave function specification
|
|||
|
============================
|
|||
|
|
|||
|
For the specification of the Coupled Cluster: see later.
|
|||
|
|
|||
|
@ Wave function type --- CC ---
|
|||
|
@ Number of closed shell electrons 14
|
|||
|
@ Number of electrons in active shells 0
|
|||
|
@ Total charge of the molecule 0
|
|||
|
|
|||
|
@ Spin multiplicity and 2 M_S 1 0
|
|||
|
@ Total number of symmetries 8 (point group: D2h)
|
|||
|
@ Reference state symmetry 1 (irrep name : Ag )
|
|||
|
|
|||
|
Orbital specifications
|
|||
|
======================
|
|||
|
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
|||
|
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
|||
|
--- | --- --- --- --- --- --- --- ---
|
|||
|
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
|
|||
|
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 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 -108.658105690 2.16D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.014669
|
|||
|
@ MULPOP N _1 0.00; N _2 0.00;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -108.861885995 2.94D-01 -2.04D-01 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.006953
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -108.867331118 6.88D-02 -5.45D-03 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.010099
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -108.867713369 1.34D-02 -3.82D-04 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.009532
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -108.867729312 1.64D-03 -1.59D-05 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.009613
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -108.867729548 1.37D-04 -2.36D-07 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.009600
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -108.867729550 1.78D-05 -1.57D-09 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.009601
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -108.867729550 1.65D-06 -3.47D-11 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.009601
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -108.867729550 1.80D-07 -2.27D-13 3 1 1 0 2 0 0 0
|
|||
|
|
|||
|
@ *** DIIS converged in 9 iterations !
|
|||
|
@ Converged SCF energy, gradient: -108.867729549823 1.80D-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 -15.73769115 -1.35289335 -0.60818950 0.84517797 0.89089356
|
|||
|
1.81699989 2.57132351 3.79760080
|
|||
|
|
|||
|
2 B3u -0.54498093 0.90839370 1.74744968
|
|||
|
|
|||
|
3 B2u -0.54498093 0.90839370 1.74744968
|
|||
|
|
|||
|
4 B1g 1.81699989
|
|||
|
|
|||
|
5 B1u -15.73617295 -0.82703667 0.49965581 0.92061389 1.42215172
|
|||
|
2.19421995 3.07245706 4.09264631
|
|||
|
|
|||
|
6 B2g 0.09362323 1.02054346 2.80038066
|
|||
|
|
|||
|
7 B3g 0.09362323 1.02054346 2.80038066
|
|||
|
|
|||
|
8 Au 2.19421995
|
|||
|
|
|||
|
E(LUMO) : 0.09362323 au (symmetry 6)
|
|||
|
- E(HOMO) : -0.54498093 au (symmetry 2)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.63860417 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.025 0.006
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -108.867729549823
|
|||
|
@ Nuclear repulsion: 20.416666666667
|
|||
|
@ Electronic energy: -129.284396216490
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000180079
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 08:26:01 2019
|
|||
|
Host name : nazare020.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 9Oct19 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (Ag )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 N :s 0.7071 0.0003 -0.0100 -0.4195 -0.0820 -0.0000 0.2185
|
|||
|
2 N :s 0.0016 0.6645 0.2046 -1.7247 -0.4513 -0.0000 0.7269
|
|||
|
3 N :s 0.0008 -0.1519 0.1835 2.0640 0.7833 0.0000 -0.8139
|
|||
|
4 N :pz -0.0018 -0.2583 0.6742 0.1027 -0.8405 0.0000 -0.5807
|
|||
|
5 N :pz 0.0013 0.0771 -0.0787 -0.3261 1.2058 -0.0000 0.6924
|
|||
|
6 N :dxx -0.0006 -0.0047 0.0023 -0.0879 -0.0537 -0.3379 0.2973
|
|||
|
7 N :dyy -0.0006 -0.0047 0.0023 -0.0879 -0.0537 0.3379 0.2973
|
|||
|
8 N :dzz -0.0005 0.0174 -0.0196 -0.1624 0.0159 0.0000 -0.3282
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 N :s 0.2302
|
|||
|
2 N :s 2.2569
|
|||
|
3 N :s -0.3874
|
|||
|
4 N :pz -0.1152
|
|||
|
5 N :pz 0.0251
|
|||
|
6 N :dxx -0.5358
|
|||
|
7 N :dyy -0.5358
|
|||
|
8 N :dzz -0.5199
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B3u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 N :px 0.6139 -1.0166 0.2884
|
|||
|
2 N :px 0.0070 1.0953 -0.1511
|
|||
|
3 N :dxz -0.0422 0.0867 0.6087
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 N :py 0.6139 -1.0166 0.2884
|
|||
|
2 N :py 0.0070 1.0953 -0.1511
|
|||
|
3 N :dyz -0.0422 0.0867 0.6087
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (B1g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1
|
|||
|
1 N :dxy 0.6757
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 5 (B1u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 N :s 0.7073 0.0076 0.0192 -0.0974 0.6532 -0.0000 -0.1399
|
|||
|
2 N :s 0.0012 0.7012 -0.3912 -0.2825 2.5769 -0.0000 -0.3393
|
|||
|
3 N :s -0.0007 0.0329 -1.8495 -0.0207 -6.3515 0.0000 2.9180
|
|||
|
4 N :pz -0.0020 0.2675 0.3957 -1.0560 -0.3236 0.0000 -0.9483
|
|||
|
5 N :pz 0.0017 -0.0381 1.5729 1.3794 2.4448 -0.0000 -1.1546
|
|||
|
6 N :dxx -0.0005 0.0012 -0.0028 -0.0065 0.1349 -0.3717 -0.3049
|
|||
|
7 N :dyy -0.0005 0.0012 -0.0028 -0.0065 0.1349 0.3717 -0.3049
|
|||
|
8 N :dzz 0.0001 -0.0090 -0.0127 -0.1629 0.0851 -0.0000 0.7167
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 N :s 0.0148
|
|||
|
2 N :s 1.5177
|
|||
|
3 N :s 1.9340
|
|||
|
4 N :pz 0.4173
|
|||
|
5 N :pz -1.0003
|
|||
|
6 N :dxx -0.6180
|
|||
|
7 N :dyy -0.6180
|
|||
|
8 N :dzz -0.7007
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 6 (B2g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 N :px 0.6530 -1.0611 -0.0904
|
|||
|
2 N :px 0.2597 1.5514 -0.3296
|
|||
|
3 N :dxz 0.0125 -0.0184 0.9471
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 7 (B3g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 N :py 0.6530 -1.0611 -0.0904
|
|||
|
2 N :py 0.2597 1.5514 -0.3296
|
|||
|
3 N :dyz 0.0125 -0.0184 0.9471
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 8 (Au )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1
|
|||
|
1 N :dxy 0.7433
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.06 seconds
|
|||
|
Total wall time used in SIRIUS : 0.02 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 08:26:01 2019
|
|||
|
Host name : nazare020.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 31
|
|||
|
Number of t2 amplitudes : 1964
|
|||
|
Total number of amplitudes in ccsd : 1995
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -109.2439774327025646
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -109.2434710872397829
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -109.2537055069288527
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -109.2555328488782465
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -109.2555387090021526
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -109.2555483654235786
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -109.2555495119008526
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -109.2555494992129468
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -109.2555495031979120
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -109.255549503198
|
|||
|
Final 2-norm of the CC vector function: 1.89694858D-06
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.8677295498
|
|||
|
|
|||
|
Total MP2 energy: -109.2439774327
|
|||
|
|
|||
|
Total CC2 energy: -109.2555495032
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating singlet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
E-intermediates calculated
|
|||
|
Fock-intermediate calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
|||
|
* *
|
|||
|
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------+
|
|||
|
! CC2 Excitation Energies !
|
|||
|
+--------------------------+
|
|||
|
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1995
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8544286810 23.2501871174
|
|||
|
2 1.0134678925 27.5778642086
|
|||
|
3 1.0312354650 28.0613444499
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.401120822244138
|
|||
|
@@ 1 2 -108.242081610648157
|
|||
|
@@ 1 3 -108.224314038167407
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2502 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.4679 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.5321 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2742
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 26 | | -0.939772 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 2 1 3 3 | 14 13 | 987 | 0.064625 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 19 7 | 1061 | -0.062832 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.146507 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 22 7 | 1121 | -0.062835 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.146509 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9686
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191278
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058420
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.5779 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.5927 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.4073 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.6570
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 11 | | 0.501220 |
|
|||
|
| 1 1 | 2 3 | 12 | | 0.564837 |
|
|||
|
| 2 2 | 1 1 | 16 | | -0.383628 |
|
|||
|
| 3 3 | 1 1 | 18 | | -0.383625 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.107864 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.184416 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.107859 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9601
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187182
|
|||
|
|
|||
|
Printed all double excitations greater than 0.070448
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.0613 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.9234 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.0766 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8334
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 16 | | 0.665348 |
|
|||
|
| 3 3 | 1 1 | 18 | | -0.665210 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.178013 |
|
|||
|
| 6 6 2 2 | 2 1 1 1 | 20 19 | 1092 | -0.112612 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.177977 |
|
|||
|
| 7 7 3 3 | 2 1 1 1 | 23 22 | 1158 | 0.112588 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9869
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188598
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066563
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3959
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8037020777 21.8698460265
|
|||
|
2 0.9507892337 25.8722911413
|
|||
|
3 1.0129094851 27.5626691699
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.451847425501427
|
|||
|
@@ 1 2 -108.304760269482131
|
|||
|
@@ 1 3 -108.242640018065146
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8698 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5469 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.8012 % / 1.6518 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3060
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 26 | | 0.959675 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.050544 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.065485 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.050544 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.065485 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9668
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197532
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031325
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.8723 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1173 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.9793 % / 0.9034 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2190
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 11 | | 0.644337 |
|
|||
|
| 1 1 | 2 3 | 12 | | 0.494654 |
|
|||
|
| 2 2 | 1 1 | 16 | | 0.369168 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.369168 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1068 | -0.028277 |
|
|||
|
| 7 5 3 1 | 1 2 1 3 | 22 14 | (+) 1128 | -0.028277 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.059755 |
|
|||
|
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.035490 |
|
|||
|
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.035490 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9696
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198108
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027443
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.5627 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4029 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.7256 % / 0.8716 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1240
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 11 | | 0.420974 |
|
|||
|
| 1 1 | 2 3 | 12 | | 0.343233 |
|
|||
|
| 2 2 | 1 1 | 16 | | -0.574645 |
|
|||
|
| 3 3 | 1 1 | 18 | | -0.574645 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1068 | -0.034520 |
|
|||
|
| 7 5 3 1 | 1 2 1 3 | 22 14 | (-) 1128 | -0.034520 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.108541 |
|
|||
|
| 7 6 3 2 | 2 1 1 1 | 23 19 | (+) 1155 | 0.034517 |
|
|||
|
| 7 6 3 2 | 1 2 1 1 | 22 20 | (+) 1134 | 0.034517 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197386
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032231
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1638
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 16
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.961
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4977788209 13.5452507458
|
|||
|
2 1.0074676172 27.4145884095
|
|||
|
3 1.0576641415 28.7805053198
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.757770682345608
|
|||
|
@@ 2 2 -108.248081886044233
|
|||
|
@@ 2 3 -108.197885361685749
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.5453 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.4663 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.5337 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9143
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.938476 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.089243 |
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.193945 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.156610 |
|
|||
|
| 2 5 5 1 | 2 5 1 2 | 18 11 | 938 | -0.065261 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189173
|
|||
|
|
|||
|
Printed all double excitations greater than 0.064911
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.4146 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.8839 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.1161 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1575
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 5 | | -0.944752 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.127225 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.111580 |
|
|||
|
| 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.103709 |
|
|||
|
| 2 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.087749 |
|
|||
|
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | -0.092718 |
|
|||
|
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | -0.091776 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9781
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190666
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060386
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.7805 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7270 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2730 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4362
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 7 | | 0.968255 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | -0.045306 |
|
|||
|
| 6 5 5 5 | 1 2 1 2 | 13 27 | 481 | -0.036581 |
|
|||
|
| 2 1 3 3 | 2 1 1 1 | 7 8 | 628 | -0.037918 |
|
|||
|
| 2 5 5 1 | 1 6 2 3 | 19 18 | 1079 | -0.056683 |
|
|||
|
| 6 6 1 2 | 2 1 1 1 | 2 19 | 1082 | -0.052777 |
|
|||
|
| 5 6 2 2 | 4 2 1 1 | 13 20 | 1113 | 0.052029 |
|
|||
|
| 8 6 3 2 | 1 2 1 1 | 16 20 | 1116 | 0.044565 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9762
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196700
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036183
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3258
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 16
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4023981544 10.9498107841
|
|||
|
2 0.9835528546 26.7638346175
|
|||
|
3 1.0185123598 27.7151311441
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.853151348821612
|
|||
|
@@ 2 2 -108.271996648589948
|
|||
|
@@ 2 3 -108.237037143436751
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9498 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8539 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5513 % / 1.5948 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7525
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.981701 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 1 1 2 2 | 4 7 | (-) 844 | -0.031240 |
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.052822 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.052607 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.069797 |
|
|||
|
| 2 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | 0.030598 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9880
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197842
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029299
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.7638 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0310 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.8875 % / 2.0815 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7167
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 7 | | 0.436973 |
|
|||
|
| 2 1 | 1 3 | 5 | | 0.868675 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 5 5 | 1 2 1 2 | 13 27 | (+) 481 | -0.037587 |
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.071772 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.055954 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.059562 |
|
|||
|
| 2 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | 0.041151 |
|
|||
|
| 2 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | 0.035144 |
|
|||
|
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.041510 |
|
|||
|
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.040438 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9824
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197009
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034462
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.7151 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7393 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3335 % / 0.9272 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8498
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 7 | | -0.896493 |
|
|||
|
| 2 1 | 1 3 | 5 | | 0.411058 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.036221 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.025939 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.026795 |
|
|||
|
| 2 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | 0.026356 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9880
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198735
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022456
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1638
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 16
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.961
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4977787379 13.5452484892
|
|||
|
2 1.0074675269 27.4145859548
|
|||
|
3 1.0576641627 28.7805058952
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.757770765272298
|
|||
|
@@ 3 2 -108.248081976251555
|
|||
|
@@ 3 3 -108.197885340537979
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.5452 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.4663 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.5337 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9143
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.938476 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.089243 |
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.156613 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.193945 |
|
|||
|
| 3 5 5 1 | 2 5 1 2 | 18 11 | 938 | -0.065261 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189173
|
|||
|
|
|||
|
Printed all double excitations greater than 0.064911
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.4146 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.8838 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.1162 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1575
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 5 | | -0.944752 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.111581 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.127225 |
|
|||
|
| 3 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.087749 |
|
|||
|
| 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.103709 |
|
|||
|
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | -0.091777 |
|
|||
|
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | -0.092719 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9781
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190666
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060386
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.7805 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7270 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2730 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4363
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 8 | | 0.968256 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | -0.045305 |
|
|||
|
| 7 5 5 5 | 3 2 1 2 | 15 27 | 483 | -0.036580 |
|
|||
|
| 2 4 3 3 | 2 1 1 1 | 7 12 | 664 | -0.037918 |
|
|||
|
| 5 6 3 2 | 3 2 1 1 | 13 20 | 1113 | -0.052772 |
|
|||
|
| 5 6 3 2 | 6 2 1 1 | 16 20 | 1116 | -0.056678 |
|
|||
|
| 7 7 1 3 | 1 1 3 1 | 7 22 | 1147 | 0.044566 |
|
|||
|
| 8 7 2 3 | 1 1 1 1 | 10 22 | 1150 | 0.052029 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9762
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196700
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036183
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3258
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 16
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4023982668 10.9498138434
|
|||
|
2 0.9835530613 26.7638402417
|
|||
|
3 1.0185129708 27.7151477722
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.853151236395149
|
|||
|
@@ 3 2 -108.271996441906111
|
|||
|
@@ 3 3 -108.237036532365153
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9498 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8539 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5513 % / 1.5948 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7525
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.981701 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 1 1 1 2 | 1 7 | (-) 841 | -0.031240 |
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.069797 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.052822 |
|
|||
|
| 3 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | 0.030597 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.052608 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9880
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197842
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029299
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.7638 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0310 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.8876 % / 2.0814 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7167
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 8 | | -0.436968 |
|
|||
|
| 3 1 | 1 3 | 5 | | -0.868677 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 5 5 | 3 2 1 2 | 15 27 | (+) 483 | 0.037587 |
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.059559 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.071772 |
|
|||
|
| 3 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | -0.035144 |
|
|||
|
| 3 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | -0.041151 |
|
|||
|
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | 0.040439 |
|
|||
|
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | 0.041510 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.055956 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9824
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197009
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034462
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.7151 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7393 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3334 % / 0.9272 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8501
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 8 | | 0.896502 |
|
|||
|
| 3 1 | 1 3 | 5 | | -0.411041 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.026803 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.036220 |
|
|||
|
| 3 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | -0.026354 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.025927 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9880
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198735
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022456
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1386
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.0312354254 28.0613433714
|
|||
|
2 1.0370404059 28.2193049264
|
|||
|
3 1.2772083901 34.7546082196
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.224314077802248
|
|||
|
@@ 4 2 -108.218509097291204
|
|||
|
@@ 4 3 -107.978341113083829
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.0613 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 83.4790 %
|
|||
|
|
|||
|
Double Excitation Contribution : 16.5210 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.2479
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.644590 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.644592 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.185002 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.159922 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.185002 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.159921 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9750
|
|||
|
|
|||
|
Printed all single excitations greater than 0.182734
|
|||
|
|
|||
|
Printed all double excitations greater than 0.081292
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.2193 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 84.9677 %
|
|||
|
|
|||
|
Double Excitation Contribution : 15.0323 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.3775
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | -0.650477 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.650476 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.164538 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.164538 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.164539 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.164539 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9770
|
|||
|
|
|||
|
Printed all single excitations greater than 0.184356
|
|||
|
|
|||
|
Printed all double excitations greater than 0.077543
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.7546 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0001 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9999 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0009
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.683635 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.728513 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9990
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2763
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.0195584763 27.7435974242
|
|||
|
2 1.0363901789 28.2016113508
|
|||
|
3 1.2772086898 34.7546163751
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.235991026857675
|
|||
|
@@ 4 2 -108.219159324248977
|
|||
|
@@ 4 3 -107.978340813374700
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.7436 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4168 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2889 % / 3.2943 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1873
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.693129 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.693141 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.081089 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.068369 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.081087 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.068368 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9917
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196384
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037859
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.2016 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3881 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3059 % / 4.3060 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5479
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | -0.689196 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.689210 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.100588 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.073313 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.100586 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.073310 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9904
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195334
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042951
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.7546 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0021 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 99.9979 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0046
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 2 | 1 1 | 4 | | -0.003573 |
|
|||
|
| 3 2 | 2 1 | 5 | | -0.002789 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.628043 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.777008 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9991
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.000913
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199998
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1907
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 19
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 22
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 13
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3214176342 8.7462187364
|
|||
|
2 0.5014099146 13.6440578328
|
|||
|
3 0.7347288916 19.9929901586
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -108.934131868987677
|
|||
|
@@ 5 2 -108.754139588601575
|
|||
|
@@ 5 3 -108.520820611631663
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7462 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9096 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0904 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8439
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | -0.696368 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.696368 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | 0.029895 |
|
|||
|
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.035147 |
|
|||
|
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.035147 |
|
|||
|
| 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | -0.029895 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.036761 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.032098 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.036761 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.032098 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9894
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197899
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028916
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6441 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5480 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4520 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3074
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 13 | | -0.379570 |
|
|||
|
| 5 1 | 2 3 | 14 | | 0.207426 |
|
|||
|
| 6 2 | 1 1 | 19 | | 0.622004 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.622004 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.039860 |
|
|||
|
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.032494 |
|
|||
|
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.032494 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.039860 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.037352 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.037352 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197533
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031318
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.9930 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8230 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1770 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2797
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 13 | | 0.908574 |
|
|||
|
| 6 2 | 1 1 | 19 | | 0.215182 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.215182 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.046257 |
|
|||
|
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.069980 |
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.100448 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.100448 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9723
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194754
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045506
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3780
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 19
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 22
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 13
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2088279096 5.6824964825
|
|||
|
2 0.2549352121 6.9371400042
|
|||
|
3 0.6264036810 17.0453112351
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -109.046721593576990
|
|||
|
@@ 5 2 -109.000614291130660
|
|||
|
@@ 5 3 -108.629145822167004
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6825 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5496 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1537 % / 0.2967 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.8665
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | 0.697965 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.697965 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.003198 |
|
|||
|
| 5 1 1 1 | 3 2 3 3 | 15 12 | (-) 389 | -0.003455 |
|
|||
|
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003198 |
|
|||
|
| 5 1 1 1 | 5 2 3 3 | 17 12 | (-) 391 | -0.003455 |
|
|||
|
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.007849 |
|
|||
|
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005127 |
|
|||
|
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.007849 |
|
|||
|
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.005127 |
|
|||
|
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.005483 |
|
|||
|
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.005483 |
|
|||
|
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003373 |
|
|||
|
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003373 |
|
|||
|
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.002728 |
|
|||
|
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.002868 |
|
|||
|
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.013199 |
|
|||
|
| 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | -0.005059 |
|
|||
|
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.011605 |
|
|||
|
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.005108 |
|
|||
|
| 5 3 1 3 | 5 1 3 1 | 17 18 | (+) 595 | -0.002744 |
|
|||
|
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | 0.003839 |
|
|||
|
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.004382 |
|
|||
|
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.002867 |
|
|||
|
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003247 |
|
|||
|
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005714 |
|
|||
|
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.006728 |
|
|||
|
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.002808 |
|
|||
|
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.002732 |
|
|||
|
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.002728 |
|
|||
|
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.002868 |
|
|||
|
| 5 5 1 5 | 2 2 2 1 | 8 21 | (+) 688 | -0.002744 |
|
|||
|
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.003839 |
|
|||
|
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005714 |
|
|||
|
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.006728 |
|
|||
|
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.011573 |
|
|||
|
| 5 5 1 5 | 4 3 3 1 | 16 22 | (+) 730 | -0.002878 |
|
|||
|
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.009981 |
|
|||
|
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.011605 |
|
|||
|
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.002732 |
|
|||
|
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.002808 |
|
|||
|
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.010059 |
|
|||
|
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.005108 |
|
|||
|
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.013199 |
|
|||
|
| 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | -0.005059 |
|
|||
|
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.004382 |
|
|||
|
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.002867 |
|
|||
|
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003247 |
|
|||
|
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.003968 |
|
|||
|
| 1 5 5 5 | 3 2 2 2 | 32 27 | (-) 916 | 0.002951 |
|
|||
|
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | -0.003968 |
|
|||
|
| 1 5 5 5 | 5 2 2 2 | 34 27 | (-) 918 | 0.002951 |
|
|||
|
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.003781 |
|
|||
|
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.003781 |
|
|||
|
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | 0.003359 |
|
|||
|
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009266 |
|
|||
|
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003828 |
|
|||
|
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.009266 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.003973 |
|
|||
|
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003451 |
|
|||
|
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003634 |
|
|||
|
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005491 |
|
|||
|
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.004495 |
|
|||
|
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.004495 |
|
|||
|
| 6 1 1 2 | 2 3 2 1 | 5 9 | (+) 1219 | 0.003069 |
|
|||
|
| 6 1 1 2 | 3 3 2 1 | 6 9 | (+) 1220 | -0.003291 |
|
|||
|
| 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.002717 |
|
|||
|
| 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.005727 |
|
|||
|
| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.006516 |
|
|||
|
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.005502 |
|
|||
|
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003124 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003982 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.009264 |
|
|||
|
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003041 |
|
|||
|
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009492 |
|
|||
|
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.009492 |
|
|||
|
| 5 6 2 5 | 1 1 1 1 | 10 13 | (-) 1304 | -0.002922 |
|
|||
|
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003041 |
|
|||
|
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.008184 |
|
|||
|
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003445 |
|
|||
|
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.009266 |
|
|||
|
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | 0.003359 |
|
|||
|
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009266 |
|
|||
|
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003828 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.003973 |
|
|||
|
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003451 |
|
|||
|
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.004495 |
|
|||
|
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003634 |
|
|||
|
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005491 |
|
|||
|
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.004495 |
|
|||
|
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003041 |
|
|||
|
| 7 1 1 3 | 3 3 1 1 | 3 10 | (+) 1597 | 0.003069 |
|
|||
|
| 7 1 1 3 | 1 3 2 1 | 4 10 | (+) 1598 | -0.003291 |
|
|||
|
| 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.002717 |
|
|||
|
| 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.005727 |
|
|||
|
| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.006516 |
|
|||
|
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.005502 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003982 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.009264 |
|
|||
|
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003124 |
|
|||
|
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.009492 |
|
|||
|
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003041 |
|
|||
|
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.008184 |
|
|||
|
| 7 7 1 5 | 2 2 3 1 | 8 14 | (-) 1682 | -0.002922 |
|
|||
|
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009492 |
|
|||
|
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003445 |
|
|||
|
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.009981 |
|
|||
|
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.011573 |
|
|||
|
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.010059 |
|
|||
|
| 4 2 5 3 | 1 2 2 1 | 11 7 | (+) 1851 | 0.002878 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199549
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002685
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9371 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5243 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1176 % / 0.3581 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.4641
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | -0.699923 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.699923 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003123 |
|
|||
|
| 5 1 1 1 | 3 2 3 3 | 15 12 | (-) 389 | 0.003828 |
|
|||
|
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003123 |
|
|||
|
| 5 1 1 1 | 5 2 3 3 | 17 12 | (-) 391 | -0.003828 |
|
|||
|
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.007907 |
|
|||
|
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.005298 |
|
|||
|
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.007907 |
|
|||
|
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.005298 |
|
|||
|
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | 0.005160 |
|
|||
|
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.005160 |
|
|||
|
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003558 |
|
|||
|
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003558 |
|
|||
|
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.013432 |
|
|||
|
| 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | 0.005178 |
|
|||
|
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.011027 |
|
|||
|
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.011732 |
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.003149 |
|
|||
|
| 5 3 1 3 | 5 1 3 1 | 17 18 | (+) 595 | 0.002781 |
|
|||
|
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.003895 |
|
|||
|
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.004138 |
|
|||
|
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003012 |
|
|||
|
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.003336 |
|
|||
|
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005805 |
|
|||
|
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.006904 |
|
|||
|
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.002890 |
|
|||
|
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.013613 |
|
|||
|
| 1 3 5 3 | 3 2 1 1 | 27 19 | (-) 639 | -0.003723 |
|
|||
|
| 5 5 1 5 | 2 2 2 1 | 8 21 | (+) 688 | -0.002781 |
|
|||
|
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.003895 |
|
|||
|
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005805 |
|
|||
|
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.006904 |
|
|||
|
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.013613 |
|
|||
|
| 5 5 1 5 | 4 3 3 1 | 16 22 | (-) 730 | 0.003723 |
|
|||
|
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.011435 |
|
|||
|
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.011027 |
|
|||
|
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.002921 |
|
|||
|
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.002890 |
|
|||
|
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.006042 |
|
|||
|
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.011732 |
|
|||
|
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.013432 |
|
|||
|
| 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | -0.005178 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003149 |
|
|||
|
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.004138 |
|
|||
|
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003012 |
|
|||
|
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003336 |
|
|||
|
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | 0.003832 |
|
|||
|
| 1 5 5 5 | 3 2 2 2 | 32 27 | (-) 916 | -0.002947 |
|
|||
|
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | -0.003832 |
|
|||
|
| 1 5 5 5 | 5 2 2 2 | 34 27 | (-) 918 | 0.002947 |
|
|||
|
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003716 |
|
|||
|
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.003716 |
|
|||
|
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | -0.003578 |
|
|||
|
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.009273 |
|
|||
|
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003977 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.004192 |
|
|||
|
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003602 |
|
|||
|
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.003669 |
|
|||
|
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.005508 |
|
|||
|
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.004230 |
|
|||
|
| 6 1 1 2 | 2 3 2 1 | 5 9 | (+) 1219 | -0.003271 |
|
|||
|
| 6 1 1 2 | 3 3 2 1 | 6 9 | (+) 1220 | 0.003172 |
|
|||
|
| 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | -0.005932 |
|
|||
|
| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | -0.006485 |
|
|||
|
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005633 |
|
|||
|
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.005640 |
|
|||
|
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | -0.002992 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.004201 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.010369 |
|
|||
|
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | 0.002907 |
|
|||
|
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003929 |
|
|||
|
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.009208 |
|
|||
|
| 5 6 2 5 | 1 1 1 1 | 10 13 | (-) 1304 | 0.003001 |
|
|||
|
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003121 |
|
|||
|
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004017 |
|
|||
|
| 2 6 5 5 | 2 2 2 1 | 20 14 | (-) 1334 | 0.003114 |
|
|||
|
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.003413 |
|
|||
|
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | 0.003578 |
|
|||
|
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009273 |
|
|||
|
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003977 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.004192 |
|
|||
|
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003602 |
|
|||
|
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003669 |
|
|||
|
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005508 |
|
|||
|
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.004230 |
|
|||
|
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.003121 |
|
|||
|
| 7 1 1 3 | 3 3 1 1 | 3 10 | (+) 1597 | 0.003271 |
|
|||
|
| 7 1 1 3 | 1 3 2 1 | 4 10 | (+) 1598 | -0.003172 |
|
|||
|
| 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.005932 |
|
|||
|
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.005640 |
|
|||
|
| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.006485 |
|
|||
|
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.005633 |
|
|||
|
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004017 |
|
|||
|
| 5 1 3 3 | 3 2 1 1 | 13 9 | (-) 1587 | -0.003114 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.004201 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.010369 |
|
|||
|
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.002992 |
|
|||
|
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.002907 |
|
|||
|
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003929 |
|
|||
|
| 7 7 1 5 | 2 2 3 1 | 8 14 | (-) 1682 | -0.003001 |
|
|||
|
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009208 |
|
|||
|
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003413 |
|
|||
|
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004780 |
|
|||
|
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.004742 |
|
|||
|
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.004720 |
|
|||
|
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.004898 |
|
|||
|
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004780 |
|
|||
|
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.004742 |
|
|||
|
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.011435 |
|
|||
|
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.002921 |
|
|||
|
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.006042 |
|
|||
|
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.004720 |
|
|||
|
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.004898 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9918
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199524
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002759
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0453 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5962 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4569 % / 0.9469 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3807
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 13 | | 0.968404 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.047117 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.047117 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.036749 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.036749 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9721
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198591
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023696
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1630
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 10
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2826107559 7.6902298602
|
|||
|
2 0.7194517981 19.5772792983
|
|||
|
3 0.9259709409 25.1969510405
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -108.972938747315595
|
|||
|
@@ 6 2 -108.536097705110805
|
|||
|
@@ 6 3 -108.329578562281725
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6902 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0300 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9700 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3727
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.968663 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.054901 |
|
|||
|
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.057572 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.124706 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.102167 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194967
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044587
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.5773 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7084 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2916 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5298
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 10 | | 0.963619 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.030993 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.044870 |
|
|||
|
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.034694 |
|
|||
|
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.032926 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9663
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197695
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030276
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.1970 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.7736 %
|
|||
|
|
|||
|
Double Excitation Contribution : 13.2264 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5614
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 2 | 4 | | 0.906902 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.252181 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.160391 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.097221 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9598
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186305
|
|||
|
|
|||
|
Printed all double excitations greater than 0.072736
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3240
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 10
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2383439879 6.4856698281
|
|||
|
2 0.6644372721 18.0802578951
|
|||
|
3 0.8968772739 24.4052720881
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -109.017205515327532
|
|||
|
@@ 6 2 -108.591112231076352
|
|||
|
@@ 6 3 -108.358672229340186
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4857 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7107 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4024 % / 0.8869 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7500
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.986560 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 2 2 1 | 12 8 | (-) 250 | -0.023393 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.038409 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.049999 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.038347 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9896
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198707
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022709
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.0803 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4392 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1245 % / 0.4363 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.3162
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 10 | | 0.949127 |
|
|||
|
| 5 2 | 2 1 | 11 | | -0.222003 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.018601 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9749
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199438
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014977
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.4053 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0601 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2752 % / 1.6646 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1099
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 2 | 4 | | 0.953944 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.074421 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.046250 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9580
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198051
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027856
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1630
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 11
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2826107559 7.6902298602
|
|||
|
2 0.7194517981 19.5772792983
|
|||
|
3 0.9259709409 25.1969510405
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -108.972938747315595
|
|||
|
@@ 7 2 -108.536097705110805
|
|||
|
@@ 7 3 -108.329578562281725
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6902 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0300 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9700 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3727
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.968663 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.057572 |
|
|||
|
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.054901 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.124706 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.102167 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194967
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044587
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.5773 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7084 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2916 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5298
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 11 | | 0.963619 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.030993 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.044870 |
|
|||
|
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.034694 |
|
|||
|
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.032926 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9663
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197695
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030276
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.1970 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.7736 %
|
|||
|
|
|||
|
Double Excitation Contribution : 13.2264 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5614
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 2 | 4 | | 0.906902 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.252181 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.160391 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.097221 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9598
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186305
|
|||
|
|
|||
|
Printed all double excitations greater than 0.072736
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3240
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 11
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2383439879 6.4856698281
|
|||
|
2 0.6644372721 18.0802578951
|
|||
|
3 0.8968772739 24.4052720881
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -109.017205515327532
|
|||
|
@@ 7 2 -108.591112231076337
|
|||
|
@@ 7 3 -108.358672229340186
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4857 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7107 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4024 % / 0.8869 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7500
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.986560 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 1 2 1 | 12 8 | (-) 250 | -0.023393 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.038409 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.038347 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.049999 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9896
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198707
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022709
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.0803 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4392 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1245 % / 0.4363 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.3162
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 11 | | 0.949127 |
|
|||
|
| 5 3 | 2 1 | 12 | | -0.222003 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.018601 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9749
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199438
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014977
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.4053 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0601 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2752 % / 1.6646 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1099
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 2 | 4 | | 0.953944 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.074421 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.046250 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9580
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198051
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027856
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1378
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 8
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2969478919 8.0803631779
|
|||
|
2 0.3214172271 8.7462076585
|
|||
|
3 1.1751632857 31.9778196753
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -108.958601611256867
|
|||
|
@@ 8 2 -108.934132276091091
|
|||
|
@@ 8 3 -108.080386217545467
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.0804 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3583 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.6417 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7402
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | -0.697197 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.697201 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.007128 |
|
|||
|
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.007128 |
|
|||
|
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.010300 |
|
|||
|
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.010300 |
|
|||
|
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.006147 |
|
|||
|
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.007800 |
|
|||
|
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.006146 |
|
|||
|
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.007800 |
|
|||
|
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.015795 |
|
|||
|
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.010726 |
|
|||
|
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.015794 |
|
|||
|
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.010726 |
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.009545 |
|
|||
|
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.025546 |
|
|||
|
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.016987 |
|
|||
|
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.024003 |
|
|||
|
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.020296 |
|
|||
|
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.009869 |
|
|||
|
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.014910 |
|
|||
|
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.014474 |
|
|||
|
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.005495 |
|
|||
|
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.009544 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.024000 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.020296 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.025548 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.016987 |
|
|||
|
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.009871 |
|
|||
|
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.014474 |
|
|||
|
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.005495 |
|
|||
|
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.014910 |
|
|||
|
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.007465 |
|
|||
|
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.007465 |
|
|||
|
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | -0.007716 |
|
|||
|
| 1 8 5 5 | 4 1 1 1 | 28 8 | 266 | 0.005986 |
|
|||
|
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | 0.007716 |
|
|||
|
| 1 8 5 5 | 1 1 2 1 | 30 8 | 268 | -0.005986 |
|
|||
|
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.019439 |
|
|||
|
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.005345 |
|
|||
|
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.019438 |
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.008799 |
|
|||
|
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.009142 |
|
|||
|
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.005271 |
|
|||
|
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.007518 |
|
|||
|
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.011399 |
|
|||
|
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.009142 |
|
|||
|
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.011283 |
|
|||
|
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006243 |
|
|||
|
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.006224 |
|
|||
|
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.011283 |
|
|||
|
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.019550 |
|
|||
|
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.006180 |
|
|||
|
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.006224 |
|
|||
|
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.019550 |
|
|||
|
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006242 |
|
|||
|
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.007013 |
|
|||
|
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.005345 |
|
|||
|
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.019439 |
|
|||
|
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.019438 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.008797 |
|
|||
|
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.005271 |
|
|||
|
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.007519 |
|
|||
|
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.011399 |
|
|||
|
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.009142 |
|
|||
|
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.009142 |
|
|||
|
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006242 |
|
|||
|
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.011283 |
|
|||
|
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.006224 |
|
|||
|
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.011283 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.006180 |
|
|||
|
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.019549 |
|
|||
|
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006242 |
|
|||
|
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.006224 |
|
|||
|
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.019549 |
|
|||
|
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.007012 |
|
|||
|
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.009545 |
|
|||
|
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.006432 |
|
|||
|
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.009870 |
|
|||
|
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.014030 |
|
|||
|
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.006430 |
|
|||
|
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.007893 |
|
|||
|
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.016301 |
|
|||
|
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.008493 |
|
|||
|
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.006085 |
|
|||
|
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.006786 |
|
|||
|
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.009742 |
|
|||
|
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.016737 |
|
|||
|
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | -0.005541 |
|
|||
|
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006089 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.006432 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.009544 |
|
|||
|
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.009742 |
|
|||
|
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.006431 |
|
|||
|
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.007892 |
|
|||
|
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.016737 |
|
|||
|
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.008494 |
|
|||
|
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.006085 |
|
|||
|
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.006785 |
|
|||
|
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006089 |
|
|||
|
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | 0.005541 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.009870 |
|
|||
|
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.016301 |
|
|||
|
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.014030 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9933
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198351
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005125
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7462 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9096 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0904 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8438
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.696355 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.696382 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.036760 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.032101 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.036755 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.032103 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197899
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028916
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.9778 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.9413 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.0587 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6286
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 2 1 | 8 | | 0.678245 |
|
|||
|
| 7 2 | 2 1 | 5 | | 0.678248 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.084087 |
|
|||
|
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.099308 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.099309 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.084086 |
|
|||
|
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.062788 |
|
|||
|
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.062790 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9807
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192812
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053137
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2745
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 8
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2549349973 6.9371341603
|
|||
|
2 0.2927068790 7.9649593467
|
|||
|
3 1.1644592591 31.6865482959
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -109.000614505889658
|
|||
|
@@ 8 2 -108.962842624150070
|
|||
|
@@ 8 3 -108.091090244107889
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9371 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5243 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1176 % / 0.3581 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.4643
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.699919 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.699927 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | 0.003558 |
|
|||
|
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | 0.003557 |
|
|||
|
| 7 4 3 1 | 3 1 1 2 | 24 2 | (-) 58 | -0.005160 |
|
|||
|
| 1 4 5 1 | 2 1 1 2 | 26 2 | (-) 60 | -0.005159 |
|
|||
|
| 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | 0.003123 |
|
|||
|
| 5 3 1 2 | 5 1 2 1 | 11 4 | (-) 113 | -0.003828 |
|
|||
|
| 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | 0.003122 |
|
|||
|
| 5 3 1 2 | 1 1 3 1 | 13 4 | (-) 115 | -0.003828 |
|
|||
|
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.007907 |
|
|||
|
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.005299 |
|
|||
|
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.007906 |
|
|||
|
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.005299 |
|
|||
|
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.011257 |
|
|||
|
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.007766 |
|
|||
|
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.013203 |
|
|||
|
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.009144 |
|
|||
|
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | -0.005462 |
|
|||
|
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.007325 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.011433 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.013202 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.006042 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.009144 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.011257 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.007766 |
|
|||
|
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.007325 |
|
|||
|
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.002921 |
|
|||
|
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | -0.005462 |
|
|||
|
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.003716 |
|
|||
|
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.003716 |
|
|||
|
| 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | -0.003832 |
|
|||
|
| 1 8 5 5 | 4 1 1 1 | 28 8 | (-) 266 | 0.002948 |
|
|||
|
| 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | -0.003832 |
|
|||
|
| 1 8 5 5 | 1 1 2 1 | 30 8 | (-) 268 | 0.002948 |
|
|||
|
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.009273 |
|
|||
|
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 369 | 0.003578 |
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003977 |
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.004193 |
|
|||
|
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003602 |
|
|||
|
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.004231 |
|
|||
|
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.003669 |
|
|||
|
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005508 |
|
|||
|
| 6 1 1 3 | 2 2 2 1 | 5 9 | (+) 471 | 0.003271 |
|
|||
|
| 6 1 1 3 | 3 2 2 1 | 6 9 | (+) 472 | -0.003172 |
|
|||
|
| 6 1 1 3 | 2 2 3 1 | 8 9 | (+) 474 | 0.005932 |
|
|||
|
| 6 1 1 3 | 2 3 2 1 | 5 10 | (+) 491 | 0.006485 |
|
|||
|
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.005633 |
|
|||
|
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003121 |
|
|||
|
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004018 |
|
|||
|
| 6 1 1 3 | 1 5 3 1 | 7 12 | (-) 533 | 0.003114 |
|
|||
|
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.005639 |
|
|||
|
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.004721 |
|
|||
|
| 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.002992 |
|
|||
|
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.004200 |
|
|||
|
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.010367 |
|
|||
|
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009208 |
|
|||
|
| 5 7 2 5 | 1 1 1 1 | 10 13 | (-) 556 | -0.003001 |
|
|||
|
| 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.002907 |
|
|||
|
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003929 |
|
|||
|
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.003414 |
|
|||
|
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 728 | 0.003578 |
|
|||
|
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003977 |
|
|||
|
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.009274 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.004188 |
|
|||
|
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003602 |
|
|||
|
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.003670 |
|
|||
|
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005509 |
|
|||
|
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.004231 |
|
|||
|
| 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.002907 |
|
|||
|
| 7 1 1 2 | 3 4 1 1 | 3 10 | (+) 849 | 0.003271 |
|
|||
|
| 7 1 1 2 | 1 4 2 1 | 4 10 | (+) 850 | -0.003172 |
|
|||
|
| 7 1 1 2 | 3 4 2 1 | 6 10 | (+) 852 | 0.005932 |
|
|||
|
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.005639 |
|
|||
|
| 7 1 1 2 | 3 5 1 1 | 3 11 | (+) 869 | 0.006484 |
|
|||
|
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.005633 |
|
|||
|
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003930 |
|
|||
|
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.004201 |
|
|||
|
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.010370 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.002992 |
|
|||
|
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009209 |
|
|||
|
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003121 |
|
|||
|
| 7 6 1 5 | 1 1 2 1 | 4 13 | (-) 910 | -0.003114 |
|
|||
|
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004017 |
|
|||
|
| 7 6 1 5 | 2 2 3 1 | 8 14 | (-) 934 | -0.003001 |
|
|||
|
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.004720 |
|
|||
|
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.003413 |
|
|||
|
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004781 |
|
|||
|
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.004742 |
|
|||
|
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.003149 |
|
|||
|
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.004898 |
|
|||
|
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.005805 |
|
|||
|
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.006904 |
|
|||
|
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003149 |
|
|||
|
| 6 1 3 1 | 3 2 1 3 | 9 12 | (+) 1156 | -0.002781 |
|
|||
|
| 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | 0.003895 |
|
|||
|
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.006177 |
|
|||
|
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | 0.004138 |
|
|||
|
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.003012 |
|
|||
|
| 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003337 |
|
|||
|
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.003405 |
|
|||
|
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.008260 |
|
|||
|
| 6 2 3 2 | 3 1 1 1 | 9 16 | (-) 1200 | 0.003039 |
|
|||
|
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.011435 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.006042 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.003150 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004780 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.004741 |
|
|||
|
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.003405 |
|
|||
|
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003149 |
|
|||
|
| 8 5 1 5 | 1 2 3 1 | 3 21 | (+) 1249 | -0.002780 |
|
|||
|
| 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | 0.003894 |
|
|||
|
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.008259 |
|
|||
|
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.002921 |
|
|||
|
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | 0.004137 |
|
|||
|
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.003012 |
|
|||
|
| 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003336 |
|
|||
|
| 8 5 1 5 | 1 6 1 1 | 1 25 | (-) 1291 | 0.003039 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.004897 |
|
|||
|
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.006177 |
|
|||
|
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.005804 |
|
|||
|
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.006903 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9918
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199524
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002759
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9650 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3531 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1439 % / 0.5030 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.3926
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.700646 |
|
|||
|
| 7 2 | 1 1 | 4 | | -0.700634 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.018269 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.018269 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9912
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199352
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016086
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.6865 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2702 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2893 % / 1.4405 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5373
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 2 1 | 8 | | 0.695674 |
|
|||
|
| 7 2 | 2 1 | 5 | | 0.695661 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | -0.036536 |
|
|||
|
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | -0.044193 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | -0.044191 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | -0.036538 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198263
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026304
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 31
|
|||
|
Number of t2 amplitudes : 1964
|
|||
|
Total number of amplitudes in ccsd : 1995
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -109.2555495031979120
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -109.2026240145361697
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -109.2201474032266333
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -109.2242203916620866
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -109.2262993030941942
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -109.2266101149104429
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -109.2266526262022239
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -109.2266647423314225
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -109.2266650410108042
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -109.2266647571094040
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -109.2266646862582178
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -109.2266646808365778
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -109.226664680837
|
|||
|
Final 2-norm of the CC vector function: 8.15938503D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.8677295498
|
|||
|
|
|||
|
Total RSTAR energy: -109.2555495032
|
|||
|
|
|||
|
Total CCSD energy: -109.2266646808
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating singlet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
E-intermediates calculated
|
|||
|
Fock-intermediate calculated
|
|||
|
Gamma-intermediate calculated
|
|||
|
BF-intermediate calculated
|
|||
|
C-intermediate calculated
|
|||
|
D-intermediate calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating triplet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Triplet D and CD intermediate calculated
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
|||
|
* *
|
|||
|
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+---------------------------+
|
|||
|
! CCSD Excitation Energies !
|
|||
|
+---------------------------+
|
|||
|
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1995
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5172518002 14.0751374695
|
|||
|
2 0.5854453014 15.9307770317
|
|||
|
3 0.6656246898 18.1125691744
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.709412880599913
|
|||
|
@@ 1 2 -108.641219379386726
|
|||
|
@@ 1 3 -108.561039991013160
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0751 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6170 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.3830 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0788
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 16 | | 0.046112 |
|
|||
|
| 2 2 | 2 1 | 17 | | -0.017822 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.046112 |
|
|||
|
| 3 3 | 2 1 | 19 | | -0.017822 |
|
|||
|
| 5 5 | 1 2 | 26 | | -0.032382 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.383614 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.383615 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.782463 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9553
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015710
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199382
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9308 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.283478 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.566946 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.283470 |
|
|||
|
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.283476 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.566941 |
|
|||
|
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.283473 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9820
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1126 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2923 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7077 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0541
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 16 | | -0.035565 |
|
|||
|
| 2 2 | 2 1 | 17 | | 0.013015 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.035564 |
|
|||
|
| 3 3 | 2 1 | 19 | | -0.013014 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.681579 |
|
|||
|
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.681571 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9654
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010812
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199708
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3959
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7192077957 19.5706396557
|
|||
|
2 0.7949909308 21.6328036618
|
|||
|
3 0.9466895973 25.7607343608
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.507456885134047
|
|||
|
@@ 1 2 -108.431673750023791
|
|||
|
@@ 1 3 -108.279975083494747
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.5706 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 10.8331 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 83.0473 % / 6.1196 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3486
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 16 | | -0.208875 |
|
|||
|
| 3 3 | 1 1 | 18 | | -0.208875 |
|
|||
|
| 5 5 | 1 2 | 26 | | -0.109464 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.883946 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9384
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.065827
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.188857
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6328 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2978 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5062 % / 4.1960 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5018
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 26 | | 0.945159 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.079101 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.079101 |
|
|||
|
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.093681 |
|
|||
|
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.093681 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9609
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195241
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043369
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.7607 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6258 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.8479 % / 4.5263 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1961
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 11 | | 0.608633 |
|
|||
|
| 1 1 | 2 3 | 12 | | 0.438548 |
|
|||
|
| 2 2 | 1 1 | 16 | | 0.390183 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.390183 |
|
|||
|
| 5 5 | 2 2 | 27 | | 0.255635 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.081192 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.081192 |
|
|||
|
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.101348 |
|
|||
|
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.101348 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9830
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194552
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046365
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1638
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4652349088 12.6596858525
|
|||
|
2 0.6450118557 17.5516654259
|
|||
|
3 0.6961540105 18.9433142485
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.761429771992226
|
|||
|
@@ 2 2 -108.581652825120486
|
|||
|
@@ 2 3 -108.530510670354815
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6597 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 70.5415 %
|
|||
|
|
|||
|
Double Excitation Contribution : 29.4585 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.5475
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.832697 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.408398 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.175131 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.232179 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9720
|
|||
|
|
|||
|
Printed all single excitations greater than 0.167978
|
|||
|
|
|||
|
Printed all double excitations greater than 0.108551
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.5517 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 21.2300 %
|
|||
|
|
|||
|
Double Excitation Contribution : 78.7700 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5192
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.455010 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.468215 |
|
|||
|
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.267024 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.659511 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9657
|
|||
|
|
|||
|
Printed all single excitations greater than 0.092152
|
|||
|
|
|||
|
Printed all double excitations greater than 0.177505
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.9433 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.4011 %
|
|||
|
|
|||
|
Double Excitation Contribution : 96.5989 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1876
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 5 | | 0.053233 |
|
|||
|
| 6 5 | 1 2 | 16 | | -0.170171 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.472339 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.214294 |
|
|||
|
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.803241 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|||
|
Printed all single excitations greater than 0.036884
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196569
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3258
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3930352503 10.6950332052
|
|||
|
2 0.5543949737 15.0858546345
|
|||
|
3 0.6181279311 16.8201166245
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.833629430491527
|
|||
|
@@ 2 2 -108.672269707096405
|
|||
|
@@ 2 3 -108.608536749719477
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.6950 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9760 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1811 % / 2.8429 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6629
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.976610 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 1 1 2 2 | 4 7 | (-) 844 | -0.036428 |
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.051293 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.106324 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.065299 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9866
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196953
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034779
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.0859 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.6927 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 15.5685 % / 82.7388 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1312
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 1 | 9 | | -0.027247 |
|
|||
|
| 2 1 | 1 3 | 5 | | 0.101822 |
|
|||
|
| 2 1 | 2 3 | 6 | | -0.034250 |
|
|||
|
| 4 3 | 1 1 | 12 | | 0.027259 |
|
|||
|
| 6 5 | 1 2 | 16 | | 0.056742 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.598565 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.385188 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.650323 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9725
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.026021
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198300
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8201 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 7.2966 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 38.8250 % / 53.8785 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2806
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.266219 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.609999 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.550004 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.453999 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9755
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.054024
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.192565
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1638
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4652349088 12.6596858517
|
|||
|
2 0.6450118555 17.5516654193
|
|||
|
3 0.6961540102 18.9433142409
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.761429772018332
|
|||
|
@@ 3 2 -108.581652825362710
|
|||
|
@@ 3 3 -108.530510670634158
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6597 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 70.5415 %
|
|||
|
|
|||
|
Double Excitation Contribution : 29.4585 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.5475
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.832697 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.175130 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.408399 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.232179 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9720
|
|||
|
|
|||
|
Printed all single excitations greater than 0.167978
|
|||
|
|
|||
|
Printed all double excitations greater than 0.108551
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.5517 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 21.2300 %
|
|||
|
|
|||
|
Double Excitation Contribution : 78.7700 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5192
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.455010 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.468226 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.659500 |
|
|||
|
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.267035 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9657
|
|||
|
|
|||
|
Printed all single excitations greater than 0.092152
|
|||
|
|
|||
|
Printed all double excitations greater than 0.177505
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.9433 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.4011 %
|
|||
|
|
|||
|
Double Excitation Contribution : 96.5989 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1876
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 5 | | 0.053233 |
|
|||
|
| 7 5 | 1 2 | 16 | | -0.170171 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.214246 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.472291 |
|
|||
|
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.803288 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|||
|
Printed all single excitations greater than 0.036884
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196569
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3258
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3930352481 10.6950331444
|
|||
|
2 0.5543949627 15.0858543343
|
|||
|
3 0.6181279453 16.8201170101
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.833629432726596
|
|||
|
@@ 3 2 -108.672269718128859
|
|||
|
@@ 3 3 -108.608536735549293
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.6950 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9760 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1811 % / 2.8429 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6629
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.976610 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 1 1 1 2 | 1 7 | (-) 841 | -0.036428 |
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.106324 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.051292 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.065299 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9866
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196953
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034779
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.0859 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.6927 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 15.5686 % / 82.7387 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1312
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 1 | 10 | | -0.027254 |
|
|||
|
| 3 1 | 1 3 | 5 | | -0.101821 |
|
|||
|
| 3 1 | 2 3 | 6 | | 0.034250 |
|
|||
|
| 4 2 | 1 1 | 7 | | -0.027251 |
|
|||
|
| 7 5 | 1 2 | 16 | | -0.056743 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.598658 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.385188 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.650230 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9725
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.026021
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198300
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8201 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 7.2966 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 38.8249 % / 53.8784 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2806
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.266220 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.549812 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.609998 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.454191 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9755
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.054024
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.192565
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1386
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5854447828 15.9307629187
|
|||
|
2 0.6656244873 18.1125636635
|
|||
|
3 0.6708130293 18.2537510730
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.641219898027629
|
|||
|
@@ 4 2 -108.561040193536257
|
|||
|
@@ 4 3 -108.555851651547172
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9308 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.493090 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.493090 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.493090 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.493090 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9862
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1126 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1493 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8507 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0387
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | -0.025421 |
|
|||
|
| 2 3 | 2 1 | 7 | | 0.009302 |
|
|||
|
| 3 2 | 1 1 | 4 | | -0.025421 |
|
|||
|
| 3 2 | 2 1 | 5 | | 0.009302 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.538606 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.435904 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.538606 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.435904 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9807
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007729
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199851
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2538 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.9931 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.0069 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1002
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.062098 |
|
|||
|
| 2 3 | 2 1 | 7 | | -0.022374 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.062098 |
|
|||
|
| 3 2 | 2 1 | 5 | | -0.022374 |
|
|||
|
| 4 1 | 1 3 | 3 | | 0.032552 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | 0.221748 |
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.821405 |
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.304015 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.304015 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9584
|
|||
|
|
|||
|
Printed all single excitations greater than 0.019931
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199004
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2763
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5167154584 14.0605428660
|
|||
|
2 0.5758250943 15.6689978782
|
|||
|
3 0.6476933168 17.6246316936
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.709949222426843
|
|||
|
@@ 4 2 -108.650839586555350
|
|||
|
@@ 4 3 -108.578971364037940
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0605 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1712 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0497 % / 99.7791 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0414
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.028177 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.028177 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.497363 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.484217 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.497363 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.484216 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9825
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008275
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199829
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6690 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6269 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1255 % / 99.2476 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0794
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | -0.053353 |
|
|||
|
| 2 3 | 2 1 | 7 | | 0.016962 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.053354 |
|
|||
|
| 3 2 | 2 1 | 5 | | -0.016961 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.505308 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.472720 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.505307 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.472721 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9818
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015835
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199372
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.6246 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1143 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5929 % / 99.2927 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0338
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | -0.021822 |
|
|||
|
| 2 3 | 2 1 | 7 | | 0.009766 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.021823 |
|
|||
|
| 3 2 | 2 1 | 5 | | -0.009767 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.276160 |
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.933012 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9736
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006762
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199886
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1907
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2970694385 8.0836706282
|
|||
|
2 0.5003819198 13.6160846710
|
|||
|
3 0.7459730311 20.2989587585
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -108.929595242330436
|
|||
|
@@ 5 2 -108.726282761050086
|
|||
|
@@ 5 3 -108.480691649775082
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.0837 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4537 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5463 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2152
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | -0.690668 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.690668 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.047737 |
|
|||
|
| 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | 0.038464 |
|
|||
|
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040182 |
|
|||
|
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040182 |
|
|||
|
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.047737 |
|
|||
|
| 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | -0.038464 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.052778 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.055386 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.052778 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.055386 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9882
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196422
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037663
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6161 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8504 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1496 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5453
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 13 | | -0.409091 |
|
|||
|
| 5 1 | 2 3 | 14 | | 0.225367 |
|
|||
|
| 6 2 | 1 1 | 19 | | 0.605767 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.605767 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.038373 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.038373 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.054286 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.054286 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9803
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196825
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035494
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.2990 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.1996 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.8004 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7020
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 13 | | 0.882734 |
|
|||
|
| 6 2 | 1 1 | 19 | | 0.235787 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.235787 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.052637 |
|
|||
|
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.067062 |
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.091255 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.091255 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.077394 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.060751 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.077394 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.060751 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9663
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193080
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052155
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3780
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1736214793 4.7244807795
|
|||
|
2 0.2302351336 6.2650166789
|
|||
|
3 0.6153798069 16.7453363602
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -109.053043201567931
|
|||
|
@@ 5 2 -108.996429547242201
|
|||
|
@@ 5 3 -108.611284873950808
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7245 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5047 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1396 % / 0.3557 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.1734
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | 0.697559 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.697559 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.014476 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.014476 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9867
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199504
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014076
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.2650 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4512 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0796 % / 0.4692 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.4612
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | -0.699449 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.699449 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.015135 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.015135 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9894
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199450
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014817
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7453 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9577 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2294 % / 1.8129 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9256
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 13 | | 0.959085 |
|
|||
|
| 5 1 | 2 3 | 14 | | -0.219314 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.044738 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.044738 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.057516 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.057516 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197947
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028582
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1630
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2776443620 7.5550874094
|
|||
|
2 0.6884349011 18.7332665979
|
|||
|
3 0.7773711514 21.1533450754
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -108.949020318790645
|
|||
|
@@ 6 2 -108.538229779719160
|
|||
|
@@ 6 3 -108.449293529401615
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5551 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.1825 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.8175 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0236
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.964044 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.054665 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.149821 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.090439 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.057386 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9830
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194095
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048239
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7333 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.4950 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.5050 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5106
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 10 | | 0.921411 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.173206 |
|
|||
|
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.089653 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.062676 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9439
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192349
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054790
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.1533 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 44.6504 %
|
|||
|
|
|||
|
Double Excitation Contribution : 55.3496 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8982
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 10 | | -0.247212 |
|
|||
|
| 6 1 | 1 2 | 4 | | 0.597411 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.535866 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.185678 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.426144 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9598
|
|||
|
|
|||
|
Printed all single excitations greater than 0.133642
|
|||
|
|
|||
|
Printed all double excitations greater than 0.148795
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3240
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2292654610 6.2386305464
|
|||
|
2 0.6366932110 17.3253035888
|
|||
|
3 0.7451365760 20.2761976585
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -108.997399219799163
|
|||
|
@@ 6 2 -108.589971469820711
|
|||
|
@@ 6 3 -108.481528104832350
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.2386 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7676 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2205 % / 1.0119 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9524
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.986204 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 2 2 1 | 12 8 | (-) 250 | -0.022441 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.034000 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.053677 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.027489 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9889
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198764
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022202
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.3253 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7380 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1199 % / 1.1421 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8452
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 10 | | 0.943485 |
|
|||
|
| 5 2 | 2 1 | 11 | | -0.233413 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.054852 |
|
|||
|
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.047278 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9746
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198734
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022468
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.2762 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 31.7360 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 9.3263 % / 58.9377 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6818
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 2 | 4 | | 0.543846 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.439640 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.295608 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.589603 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9613
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.112669
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.165244
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1630
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2776443620 7.5550874094
|
|||
|
2 0.6884349011 18.7332665979
|
|||
|
3 0.7773711514 21.1533450754
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -108.949020318790645
|
|||
|
@@ 7 2 -108.538229779719146
|
|||
|
@@ 7 3 -108.449293529401601
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5551 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.1825 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.8175 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0236
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.964044 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.054665 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.149821 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.090439 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.057386 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9830
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194095
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048239
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7333 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.4950 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.5050 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5106
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 11 | | 0.921411 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.173206 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.062676 |
|
|||
|
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.089653 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9439
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192349
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054790
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.1533 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 44.6504 %
|
|||
|
|
|||
|
Double Excitation Contribution : 55.3496 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8982
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 11 | | -0.247212 |
|
|||
|
| 7 1 | 1 2 | 4 | | 0.597411 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.535866 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.185678 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.426144 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9598
|
|||
|
|
|||
|
Printed all single excitations greater than 0.133642
|
|||
|
|
|||
|
Printed all double excitations greater than 0.148795
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3240
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2292654610 6.2386305464
|
|||
|
2 0.6366932110 17.3253035888
|
|||
|
3 0.7451365760 20.2761976585
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -108.997399219799163
|
|||
|
@@ 7 2 -108.589971469820711
|
|||
|
@@ 7 3 -108.481528104832350
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.2386 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7676 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2205 % / 1.0119 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9524
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.986204 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 1 2 1 | 12 8 | (-) 250 | -0.022441 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.034000 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.027489 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.053677 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9889
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198764
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022202
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.3253 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7380 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1199 % / 1.1421 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8452
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 11 | | 0.943485 |
|
|||
|
| 5 3 | 2 1 | 12 | | -0.233413 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.054852 |
|
|||
|
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.047278 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9746
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198734
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022468
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.2762 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 31.7360 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 9.3263 % / 58.9377 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6818
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 2 | 4 | | 0.543846 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.439640 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.295608 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.589603 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9613
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.112669
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.165244
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1378
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2780910440 7.5672422441
|
|||
|
2 0.2970692294 8.0836649383
|
|||
|
3 0.9648419355 26.2546846074
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -108.948573636817926
|
|||
|
@@ 8 2 -108.929595451430856
|
|||
|
@@ 8 3 -108.261822745386468
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5672 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7612 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2388 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6081
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | -0.694751 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.694751 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.007328 |
|
|||
|
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.007328 |
|
|||
|
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.010983 |
|
|||
|
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.010983 |
|
|||
|
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.006601 |
|
|||
|
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.006601 |
|
|||
|
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.015217 |
|
|||
|
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.009748 |
|
|||
|
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.015217 |
|
|||
|
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.009748 |
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012125 |
|
|||
|
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.006713 |
|
|||
|
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.027531 |
|
|||
|
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.015621 |
|
|||
|
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.025161 |
|
|||
|
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.020309 |
|
|||
|
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014038 |
|
|||
|
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016581 |
|
|||
|
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015499 |
|
|||
|
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012125 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.006713 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.025161 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.020309 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.027531 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.015621 |
|
|||
|
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014038 |
|
|||
|
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015499 |
|
|||
|
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016581 |
|
|||
|
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.008129 |
|
|||
|
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.008129 |
|
|||
|
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | -0.007373 |
|
|||
|
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | 0.007373 |
|
|||
|
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.021833 |
|
|||
|
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.007557 |
|
|||
|
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.021834 |
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.008886 |
|
|||
|
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.007324 |
|
|||
|
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.011858 |
|
|||
|
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008777 |
|
|||
|
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.012615 |
|
|||
|
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.011858 |
|
|||
|
| 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.006864 |
|
|||
|
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.013570 |
|
|||
|
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006895 |
|
|||
|
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.006407 |
|
|||
|
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.013570 |
|
|||
|
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.023276 |
|
|||
|
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.007741 |
|
|||
|
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.006407 |
|
|||
|
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.023276 |
|
|||
|
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006895 |
|
|||
|
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.006226 |
|
|||
|
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.009260 |
|
|||
|
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.007556 |
|
|||
|
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.021833 |
|
|||
|
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.021833 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.008886 |
|
|||
|
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.007324 |
|
|||
|
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008777 |
|
|||
|
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.012615 |
|
|||
|
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.011858 |
|
|||
|
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.011858 |
|
|||
|
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006895 |
|
|||
|
| 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.006864 |
|
|||
|
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.013570 |
|
|||
|
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.006407 |
|
|||
|
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.013570 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.007741 |
|
|||
|
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.023276 |
|
|||
|
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006895 |
|
|||
|
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.006407 |
|
|||
|
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.023276 |
|
|||
|
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.006225 |
|
|||
|
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.009260 |
|
|||
|
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012125 |
|
|||
|
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.015286 |
|
|||
|
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.012869 |
|
|||
|
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014038 |
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.006079 |
|
|||
|
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015308 |
|
|||
|
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.006713 |
|
|||
|
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.006710 |
|
|||
|
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.008842 |
|
|||
|
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019445 |
|
|||
|
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.009521 |
|
|||
|
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.007143 |
|
|||
|
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007552 |
|
|||
|
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.012916 |
|
|||
|
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.017557 |
|
|||
|
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.006294 |
|
|||
|
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020527 |
|
|||
|
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.006713 |
|
|||
|
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.015286 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.012869 |
|
|||
|
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.012916 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012125 |
|
|||
|
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.017557 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.006079 |
|
|||
|
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.006710 |
|
|||
|
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.008842 |
|
|||
|
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020527 |
|
|||
|
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.009521 |
|
|||
|
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.007143 |
|
|||
|
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007552 |
|
|||
|
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.006293 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014038 |
|
|||
|
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019445 |
|
|||
|
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015308 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9925
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197749
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005985
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.0837 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4535 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5465 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2151
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.690667 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.690669 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.052775 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.055404 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.052776 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.055404 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196422
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037664
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.2547 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0477 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9523 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0218
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | -0.013593 |
|
|||
|
| 6 3 | 2 1 | 8 | | 0.007216 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.013592 |
|
|||
|
| 7 2 | 2 1 | 5 | | -0.007216 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.684016 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.684014 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9676
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004366
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199952
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2745
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2302356288 6.2650301534
|
|||
|
2 0.2654912122 7.2243833806
|
|||
|
3 0.7814758320 21.2650391146
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -108.996429052063561
|
|||
|
@@ 8 2 -108.961173468599455
|
|||
|
@@ 8 3 -108.445188848865584
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.2650 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4512 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0796 % / 0.4692 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.4614
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.699448 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.699450 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.015130 |
|
|||
|
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.015131 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9894
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199450
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014817
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2244 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0581 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0994 % / 0.8425 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2552
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.699227 |
|
|||
|
| 7 2 | 1 1 | 4 | | -0.699230 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.026528 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.027704 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.026528 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.027704 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9903
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199056
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019410
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.2650 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.4149 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3327 % / 98.2524 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1198
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 2 | 11 | | 0.056241 |
|
|||
|
| 8 1 | 1 3 | 3 | | -0.104225 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.690965 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.690964 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9843
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.023790
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198580
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 31
|
|||
|
Number of t2 amplitudes : 1964
|
|||
|
Total number of amplitudes in ccsd : 1995
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -109.2266646808365778
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -109.2498171814642802
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -109.2458313307607511
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -109.2466763305299224
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -109.2467774091267785
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -109.2468177192944125
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -109.2468370716154453
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -109.2468427918718419
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -109.2468441751620247
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -109.2468442095080121
|
|||
|
Iter. 10: Coupled cluster CC3 energy : -109.2468442146996352
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -109.246844214700
|
|||
|
Final 2-norm of the CC vector function: 5.84713143D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.8677295498
|
|||
|
|
|||
|
Total RSTAR energy: -109.2266646808
|
|||
|
|
|||
|
Total CC3 energy: -109.2468442147
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating singlet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
E-intermediates calculated
|
|||
|
Fock-intermediate calculated
|
|||
|
Gamma-intermediate calculated
|
|||
|
BF-intermediate calculated
|
|||
|
C-intermediate calculated
|
|||
|
D-intermediate calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating triplet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Triplet D and CD intermediate calculated
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
|||
|
* *
|
|||
|
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------+
|
|||
|
! CC3 Excitation Energies !
|
|||
|
+--------------------------+
|
|||
|
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1995
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.665625
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4489631152 12.2169078237
|
|||
|
2 0.5258042956 14.3078627057
|
|||
|
3 0.5713901142 15.5483159315
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.797881099503059
|
|||
|
@@ 1 2 -108.721039919139059
|
|||
|
@@ 1 3 -108.675454100490668
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2169 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4378 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5622 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0663
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 16 | | 0.040040 |
|
|||
|
| 2 2 | 2 1 | 17 | | -0.015940 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.040040 |
|
|||
|
| 3 3 | 2 1 | 19 | | -0.015940 |
|
|||
|
| 5 5 | 1 2 | 26 | | -0.020687 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.379152 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.379152 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.787494 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9549
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013234
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199562
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3079 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.283591 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.567190 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.283590 |
|
|||
|
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.283594 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.567193 |
|
|||
|
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.283594 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9824
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5483 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2425 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7575 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0493
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 3 3 | 13 | | 0.039403 |
|
|||
|
| 2 2 | 1 1 | 16 | | -0.017183 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.017183 |
|
|||
|
| 5 5 | 4 2 | 29 | | -0.011695 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.599442 |
|
|||
|
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.599442 |
|
|||
|
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | 0.288382 |
|
|||
|
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.288382 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9420
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009848
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199757
|
|||
|
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= 0.571390
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.451219 12.278297
|
|||
|
2 0.527801 14.362203
|
|||
|
3 0.575223 15.652619
|
|||
|
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= 0.575223
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.451134 12.275981
|
|||
|
2 0.527723 14.360065
|
|||
|
3 0.575073 15.648532
|
|||
|
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= 0.575073
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.451137 12.276072
|
|||
|
2 0.527726 14.360149
|
|||
|
3 0.575079 15.648686
|
|||
|
|
|||
|
Converged root to diff. -0.000006 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -108.671765556852463
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2761 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4429 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5571 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0667
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 16 | | 0.040236 |
|
|||
|
| 2 2 | 2 1 | 17 | | -0.016000 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.040236 |
|
|||
|
| 3 3 | 2 1 | 19 | | -0.016000 |
|
|||
|
| 5 5 | 1 2 | 26 | | -0.021083 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.379208 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.379208 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.787358 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9548
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013310
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199557
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3601 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.283584 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.567174 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.283584 |
|
|||
|
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.283586 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.567177 |
|
|||
|
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.283586 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9824
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6487 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2491 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7509 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0500
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 3 3 | 13 | | 0.039557 |
|
|||
|
| 2 2 | 1 1 | 16 | | -0.017799 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.017799 |
|
|||
|
| 5 5 | 4 2 | 29 | | -0.011961 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.598291 |
|
|||
|
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.598291 |
|
|||
|
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | 0.289038 |
|
|||
|
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.289038 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9409
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009982
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199751
|
|||
|
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= 0.527726
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.452220 12.305532
|
|||
|
2 0.528690 14.386381
|
|||
|
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= 0.528690
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.452199 12.304965
|
|||
|
2 0.528671 14.385857
|
|||
|
|
|||
|
Converged root to diff. 0.000019 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -108.718173671976629
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3050 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4452 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5548 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0669
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 16 | | 0.040327 |
|
|||
|
| 2 2 | 2 1 | 17 | | -0.016026 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.040327 |
|
|||
|
| 3 3 | 2 1 | 19 | | -0.016026 |
|
|||
|
| 5 5 | 1 2 | 26 | | -0.021240 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.379226 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.379226 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.787300 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9548
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013344
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199554
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3859 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.283579 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.567165 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.283579 |
|
|||
|
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.283582 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.567169 |
|
|||
|
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.283582 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9824
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.452199
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.453892 12.351021
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.453892
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.453857 12.350069
|
|||
|
|
|||
|
Converged root to diff. 0.000035 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -108.792987523625172
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3501 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4488 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5512 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0671
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 16 | | 0.040463 |
|
|||
|
| 2 2 | 2 1 | 17 | | -0.016070 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.040463 |
|
|||
|
| 3 3 | 2 1 | 19 | | -0.016070 |
|
|||
|
| 5 5 | 1 2 | 26 | | -0.021527 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.379264 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.379264 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.787202 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9548
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013398
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199551
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3959
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.946690
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6260719225 17.0362836262
|
|||
|
2 0.7802046466 21.2304483998
|
|||
|
3 0.8805621247 23.9613142953
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.620772292199561
|
|||
|
@@ 1 2 -108.466639568143762
|
|||
|
@@ 1 3 -108.366282090022480
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0363 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.1667 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 90.1776 % / 6.6557 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1808
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 16 | | -0.102000 |
|
|||
|
| 2 2 | 2 1 | 17 | | 0.048610 |
|
|||
|
| 3 3 | 1 1 | 18 | | -0.102000 |
|
|||
|
| 3 3 | 2 1 | 19 | | 0.048610 |
|
|||
|
| 5 5 | 1 2 | 26 | | -0.074595 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.920069 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9368
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.035590
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196808
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.2304 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.1706 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5042 % / 11.3252 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7301
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 26 | | 0.909290 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.109602 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.109602 |
|
|||
|
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.189299 |
|
|||
|
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.189299 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9605
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187798
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.068788
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.9613 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 39.0900 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.8184 % / 59.0917 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8011
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 11 | | -0.214135 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.553542 |
|
|||
|
| 5 5 | 2 2 | 27 | | -0.170887 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.191056 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.191056 |
|
|||
|
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | 0.482386 |
|
|||
|
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | 0.482387 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9591
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.125044
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.156090
|
|||
|
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= 0.880562
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.446470 12.149067
|
|||
|
2 0.628625 17.105766
|
|||
|
3 0.780797 21.246559
|
|||
|
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= 0.780797
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.449106 12.220809
|
|||
|
2 0.632236 17.204008
|
|||
|
3 0.635767 17.300098
|
|||
|
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= 0.635767
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.452644 12.317061
|
|||
|
2 0.637029 17.334447
|
|||
|
3 0.640235 17.421688
|
|||
|
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= 0.640235
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.452539 12.314219
|
|||
|
2 0.636889 17.330645
|
|||
|
3 0.640104 17.418119
|
|||
|
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= 0.640104
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.452542 12.314302
|
|||
|
2 0.636893 17.330746
|
|||
|
3 0.640108 17.418211
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 3 in 6 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -108.606736713061167
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3143 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1418 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0488 % / 99.8094 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0377
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 16 | | -0.025609 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.025609 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.982254 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007532
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199858
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.3307 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.7134 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 89.6897 % / 6.5969 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1964
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 16 | | -0.113733 |
|
|||
|
| 2 2 | 2 1 | 17 | | 0.050046 |
|
|||
|
| 3 3 | 1 1 | 18 | | -0.113733 |
|
|||
|
| 3 3 | 2 1 | 19 | | 0.050046 |
|
|||
|
| 5 5 | 1 2 | 26 | | -0.075179 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.917646 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9373
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.038541
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196251
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4182 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.7820 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 5.0776 % / 90.1405 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2241
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 16 | | 0.142567 |
|
|||
|
| 2 2 | 2 1 | 17 | | -0.059589 |
|
|||
|
| 3 3 | 1 1 | 18 | | -0.142567 |
|
|||
|
| 3 3 | 2 1 | 19 | | 0.059589 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.922404 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9479
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.043735
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195159
|
|||
|
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= 0.636893
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.452617 12.316343
|
|||
|
2 0.636992 17.333442
|
|||
|
|
|||
|
Converged root to diff. -0.000099 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -108.609851907659504
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3163 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1418 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0488 % / 99.8094 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0377
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 16 | | -0.025609 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.025609 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.982254 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007532
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199858
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.3334 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.7153 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 89.6876 % / 6.5971 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1964
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 16 | | -0.113766 |
|
|||
|
| 2 2 | 2 1 | 17 | | 0.050067 |
|
|||
|
| 3 3 | 1 1 | 18 | | -0.113767 |
|
|||
|
| 3 3 | 2 1 | 19 | | 0.050067 |
|
|||
|
| 5 5 | 1 2 | 26 | | -0.075172 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.917633 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9373
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.038550
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196250
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.452617
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.456679 12.426855
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.456679
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.456594 12.424549
|
|||
|
|
|||
|
Converged root to diff. 0.000085 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -108.790250420040579
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4245 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1435 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0487 % / 99.8078 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0379
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 16 | | -0.025767 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.025767 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.982193 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007576
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199856
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1638
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.696154
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4337778871 11.8036967486
|
|||
|
2 0.5690312373 15.4841276250
|
|||
|
3 0.6090949127 16.5743156899
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.813066327566091
|
|||
|
@@ 2 2 -108.677812977421681
|
|||
|
@@ 2 3 -108.637749301995385
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8037 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 46.9351 %
|
|||
|
|
|||
|
Double Excitation Contribution : 53.0649 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.9405
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.678034 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.550511 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.219955 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.367128 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|||
|
Printed all single excitations greater than 0.137018
|
|||
|
|
|||
|
Printed all double excitations greater than 0.145691
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4841 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 39.7602 %
|
|||
|
|
|||
|
Double Excitation Contribution : 60.2398 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8124
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.625333 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.190092 |
|
|||
|
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.390328 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.596475 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9671
|
|||
|
|
|||
|
Printed all single excitations greater than 0.126111
|
|||
|
|
|||
|
Printed all double excitations greater than 0.155229
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5743 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 7.3337 %
|
|||
|
|
|||
|
Double Excitation Contribution : 92.6663 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2813
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | -0.265023 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.463211 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.262898 |
|
|||
|
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.778096 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9795
|
|||
|
|
|||
|
Printed all single excitations greater than 0.054162
|
|||
|
|
|||
|
Printed all double excitations greater than 0.192527
|
|||
|
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= 0.609095
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.435379 11.847274
|
|||
|
2 0.571368 15.547728
|
|||
|
3 0.611986 16.652976
|
|||
|
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= 0.611986
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.435324 11.845777
|
|||
|
2 0.571303 15.545957
|
|||
|
3 0.611895 16.650511
|
|||
|
|
|||
|
Converged root to diff. 0.000091 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -108.634949173477807
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8458 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 47.8976 %
|
|||
|
|
|||
|
Double Excitation Contribution : 52.1024 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.9588
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.685031 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.545573 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.218359 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.362389 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|||
|
Printed all single excitations greater than 0.138416
|
|||
|
|
|||
|
Printed all double excitations greater than 0.144364
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5460 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 39.2066 %
|
|||
|
|
|||
|
Double Excitation Contribution : 60.7934 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8031
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.620982 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.205271 |
|
|||
|
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.384096 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.600359 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9673
|
|||
|
|
|||
|
Printed all single excitations greater than 0.125230
|
|||
|
|
|||
|
Printed all double excitations greater than 0.155940
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6505 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 7.0969 %
|
|||
|
|
|||
|
Double Excitation Contribution : 92.9031 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2764
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | -0.260451 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.465148 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.259952 |
|
|||
|
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.779268 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9793
|
|||
|
|
|||
|
Printed all single excitations greater than 0.053280
|
|||
|
|
|||
|
Printed all double excitations greater than 0.192772
|
|||
|
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= 0.571303
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.436032 11.865044
|
|||
|
2 0.572346 15.574322
|
|||
|
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= 0.572346
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.436012 11.864493
|
|||
|
2 0.572328 15.573839
|
|||
|
|
|||
|
Converged root to diff. 0.000018 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -108.674516149644390
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8645 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 48.3251 %
|
|||
|
|
|||
|
Double Excitation Contribution : 51.6749 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.9670
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.688113 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.543357 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.217676 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.360264 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|||
|
Printed all single excitations greater than 0.139032
|
|||
|
|
|||
|
Printed all double excitations greater than 0.143771
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5738 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 38.9580 %
|
|||
|
|
|||
|
Double Excitation Contribution : 61.0420 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7989
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.619018 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.211897 |
|
|||
|
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.381214 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.602043 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9674
|
|||
|
|
|||
|
Printed all single excitations greater than 0.124833
|
|||
|
|
|||
|
Printed all double excitations greater than 0.156259
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.436012
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.438194 11.923854
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.438194
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.438160 11.922950
|
|||
|
|
|||
|
Converged root to diff. 0.000033 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -108.808683835712259
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9230 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 49.6802 %
|
|||
|
|
|||
|
Double Excitation Contribution : 50.3198 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.9936
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.697799 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.536284 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.215498 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.353396 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9725
|
|||
|
|
|||
|
Printed all single excitations greater than 0.140968
|
|||
|
|
|||
|
Printed all double excitations greater than 0.141873
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3258
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.618128
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3870597005 10.5324302217
|
|||
|
2 0.4670132753 12.7080776655
|
|||
|
3 0.5211652280 14.1816272565
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.859784514228949
|
|||
|
@@ 2 2 -108.779830939392227
|
|||
|
@@ 2 3 -108.725678986680308
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.5324 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.1073 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1666 % / 5.7260 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9963
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.962049 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.162678 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.127262 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9840
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194018
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048550
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.7081 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.2627 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 20.0601 % / 77.6772 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1522
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 5 | | 0.083668 |
|
|||
|
| 6 5 | 1 2 | 16 | | 0.113393 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.605325 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.438888 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.592406 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9643
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.030085
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197724
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1816 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 21.0991 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 32.8953 % / 46.0057 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5171
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.454884 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.564063 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.457073 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.476196 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9802
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.091867
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.177652
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.521165
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.387588 10.546811
|
|||
|
2 0.470286 12.797130
|
|||
|
3 0.524802 14.280594
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.524802
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.387583 10.546680
|
|||
|
2 0.470167 12.793888
|
|||
|
3 0.524671 14.277021
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.524671
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.387583 10.546683
|
|||
|
2 0.470171 12.794003
|
|||
|
3 0.524676 14.277149
|
|||
|
|
|||
|
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -108.722168612473780
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.5467 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2980 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1683 % / 5.5337 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0667
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.963031 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.159668 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.123814 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9840
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194214
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047758
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.7940 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.2218 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 19.7111 % / 78.0671 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1507
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 5 | | 0.084315 |
|
|||
|
| 6 5 | 1 2 | 16 | | 0.111085 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.604976 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.434992 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.597161 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9650
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.029811
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197766
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2771 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 20.0747 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 33.3634 % / 46.5619 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5012
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.443694 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.567976 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.463938 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.475702 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9803
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.089610
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.178802
|
|||
|
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= 0.470171
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.387848 10.553872
|
|||
|
2 0.471912 12.841366
|
|||
|
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= 0.471912
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.387850 10.553932
|
|||
|
2 0.471858 12.839909
|
|||
|
|
|||
|
Converged root to diff. 0.000054 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -108.774986240902024
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.5539 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3956 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1695 % / 5.4349 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1041
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.963534 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.158101 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.121987 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9840
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194315
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047347
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.8399 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.2022 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 19.5284 % / 78.2694 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1501
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 5 | | 0.084681 |
|
|||
|
| 6 5 | 1 2 | 16 | | 0.109910 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.604853 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.432936 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.599564 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9654
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.029680
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197786
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.387850
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.388249 10.564802
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.388249
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.388250 10.564816
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -108.858594369838130
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.5648 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5324 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1713 % / 5.2963 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1581
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.964238 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.155841 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.119488 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9840
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194456
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046766
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1638
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.696154
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4337778878 11.8036967659
|
|||
|
2 0.5690312403 15.4841277071
|
|||
|
3 0.6090948797 16.5743147924
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.813066326930567
|
|||
|
@@ 3 2 -108.677812974405072
|
|||
|
@@ 3 3 -108.637749334980413
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8037 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 46.9351 %
|
|||
|
|
|||
|
Double Excitation Contribution : 53.0649 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.9405
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.678034 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.219956 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.550511 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.367129 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|||
|
Printed all single excitations greater than 0.137018
|
|||
|
|
|||
|
Printed all double excitations greater than 0.145691
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4841 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 39.7602 %
|
|||
|
|
|||
|
Double Excitation Contribution : 60.2398 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8124
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.625333 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.190110 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.596456 |
|
|||
|
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.390347 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9671
|
|||
|
|
|||
|
Printed all single excitations greater than 0.126111
|
|||
|
|
|||
|
Printed all double excitations greater than 0.155229
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5743 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 7.3337 %
|
|||
|
|
|||
|
Double Excitation Contribution : 92.6663 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2813
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | -0.265022 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.262805 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.463116 |
|
|||
|
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.778191 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9795
|
|||
|
|
|||
|
Printed all single excitations greater than 0.054161
|
|||
|
|
|||
|
Printed all double excitations greater than 0.192527
|
|||
|
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= 0.609095
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.435379 11.847274
|
|||
|
2 0.555679 15.120808
|
|||
|
3 0.571368 15.547719
|
|||
|
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= 0.571368
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.436031 11.865014
|
|||
|
2 0.556894 15.153847
|
|||
|
3 0.572344 15.574278
|
|||
|
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= 0.572344
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.436012 11.864497
|
|||
|
2 0.556863 15.153001
|
|||
|
3 0.572328 15.573826
|
|||
|
|
|||
|
Converged root to diff. 0.000017 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -108.674516613917717
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8645 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 48.3251 %
|
|||
|
|
|||
|
Double Excitation Contribution : 51.6749 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.9670
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.688113 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.217677 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.543359 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.360262 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|||
|
Printed all single excitations greater than 0.139032
|
|||
|
|
|||
|
Printed all double excitations greater than 0.143771
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1530 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0447 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9553 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0211
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 1 | 10 | | -0.014951 |
|
|||
|
| 4 2 | 1 1 | 7 | | 0.014952 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.492654 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.492654 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.492649 |
|
|||
|
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.492655 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004229
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199955
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5738 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 38.9577 %
|
|||
|
|
|||
|
Double Excitation Contribution : 61.0423 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7989
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.619015 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.211903 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.602032 |
|
|||
|
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.381231 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9674
|
|||
|
|
|||
|
Printed all single excitations greater than 0.124832
|
|||
|
|
|||
|
Printed all double excitations greater than 0.156259
|
|||
|
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= 0.556863
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.436272 11.871572
|
|||
|
2 0.557352 15.166316
|
|||
|
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= 0.557352
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.436264 11.871344
|
|||
|
2 0.557336 15.165896
|
|||
|
|
|||
|
Converged root to diff. 0.000015 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -108.689507759466053
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8713 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 48.4808 %
|
|||
|
|
|||
|
Double Excitation Contribution : 51.5192 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.9701
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.689234 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.217393 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.542540 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.359511 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|||
|
Printed all single excitations greater than 0.139256
|
|||
|
|
|||
|
Printed all double excitations greater than 0.143554
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1659 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0448 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9552 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0212
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 1 | 10 | | -0.014961 |
|
|||
|
| 4 2 | 1 1 | 7 | | 0.014962 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.492646 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.492647 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.492642 |
|
|||
|
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.492648 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004232
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199955
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.436264
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.438190 11.923748
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.438190
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.438160 11.922950
|
|||
|
|
|||
|
Converged root to diff. 0.000029 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -108.808683840564584
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9230 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 49.6776 %
|
|||
|
|
|||
|
Double Excitation Contribution : 50.3224 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.9936
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.697781 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.215499 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.536300 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.353408 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9725
|
|||
|
|
|||
|
Printed all single excitations greater than 0.140965
|
|||
|
|
|||
|
Printed all double excitations greater than 0.141877
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3258
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.618128
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3870597001 10.5324302105
|
|||
|
2 0.4670132776 12.7080777268
|
|||
|
3 0.5211652282 14.1816272612
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.859784514639699
|
|||
|
@@ 3 2 -108.779830937140233
|
|||
|
@@ 3 3 -108.725678986508996
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.5324 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.1073 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1666 % / 5.7260 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9963
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.962049 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.162675 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.127265 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9840
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194018
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048550
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.7081 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.2627 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 20.0601 % / 77.6772 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1522
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 5 | | -0.083668 |
|
|||
|
| 7 5 | 1 2 | 16 | | -0.113392 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.605364 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.438888 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.592367 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9643
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.030085
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197724
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1816 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 21.0991 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 32.8953 % / 46.0057 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5171
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.454884 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.456868 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.564063 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.476401 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9802
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.091867
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.177652
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.521165
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.387588 10.546811
|
|||
|
2 0.470286 12.797130
|
|||
|
3 0.524802 14.280594
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.524802
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.387583 10.546680
|
|||
|
2 0.470167 12.793888
|
|||
|
3 0.524671 14.277021
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.524671
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.387583 10.546683
|
|||
|
2 0.470171 12.794003
|
|||
|
3 0.524676 14.277149
|
|||
|
|
|||
|
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -108.722168609959695
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.5467 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2980 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1683 % / 5.5337 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0667
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.963031 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.159667 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.123815 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9840
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194214
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047758
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.7940 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.2218 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 19.7111 % / 78.0671 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1507
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 5 | | -0.084315 |
|
|||
|
| 7 5 | 1 2 | 16 | | -0.111085 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.604997 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.434992 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.597141 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9650
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.029811
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197766
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2771 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 20.0747 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 33.3634 % / 46.5618 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5012
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.443694 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.463712 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.567976 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.475927 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9803
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.089610
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.178802
|
|||
|
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= 0.470171
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.387848 10.553872
|
|||
|
2 0.471912 12.841366
|
|||
|
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= 0.471912
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.387850 10.553932
|
|||
|
2 0.471858 12.839909
|
|||
|
|
|||
|
Converged root to diff. 0.000054 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -108.774986241087817
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.5539 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3956 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1695 % / 5.4349 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1041
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.963534 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.158102 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.121986 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9840
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194315
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047347
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.8399 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.2022 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 19.5284 % / 78.2694 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1501
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 5 | | -0.084681 |
|
|||
|
| 7 5 | 1 2 | 16 | | -0.109910 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.604858 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.432936 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.599559 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9654
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.029680
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197786
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.387850
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.388249 10.564802
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.388249
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.388250 10.564816
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -108.858594369434513
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.5648 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5324 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1713 % / 5.2963 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1581
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.964238 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.155841 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.119488 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9840
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194456
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046766
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1386
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.670813
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5256912739 14.3047872299
|
|||
|
2 0.5711696558 15.5423169529
|
|||
|
3 0.5968562768 16.2412854668
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.721152940799584
|
|||
|
@@ 4 2 -108.675674558905172
|
|||
|
@@ 4 3 -108.649987937876048
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3048 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.493256 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.493256 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.493256 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.493256 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9865
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5423 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1244 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8756 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0353
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.012295 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.012295 |
|
|||
|
| 4 1 | 1 3 | 3 | | 0.028235 |
|
|||
|
| 8 5 | 1 2 | 9 | | -0.008371 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.859322 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.303521 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.303521 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9612
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007053
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199876
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.2413 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0597 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9403 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0244
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | -0.013231 |
|
|||
|
| 2 3 | 2 1 | 7 | | 0.005556 |
|
|||
|
| 3 2 | 1 1 | 4 | | -0.013231 |
|
|||
|
| 3 2 | 2 1 | 5 | | 0.005556 |
|
|||
|
| 4 1 | 1 3 | 3 | | -0.010034 |
|
|||
|
| 8 5 | 1 2 | 9 | | 0.008920 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.299308 |
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.478801 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.441884 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.478801 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.441884 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9691
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004885
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199940
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.596856
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.527273 14.347841
|
|||
|
2 0.574219 15.625296
|
|||
|
3 0.598741 16.292564
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.598741
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.527234 14.346765
|
|||
|
2 0.574144 15.623245
|
|||
|
3 0.598694 16.291286
|
|||
|
|
|||
|
Converged root to diff. 0.000047 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -108.648150435127150
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3468 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.493248 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.493248 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.493248 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.493248 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9865
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6232 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1271 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8729 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0357
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.012647 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.012647 |
|
|||
|
| 4 1 | 1 3 | 3 | | 0.028326 |
|
|||
|
| 8 5 | 1 2 | 9 | | -0.008524 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.858021 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.304516 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.304516 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9607
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007130
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199873
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.2913 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0619 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9381 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0249
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | -0.013650 |
|
|||
|
| 2 3 | 2 1 | 7 | | 0.005710 |
|
|||
|
| 3 2 | 1 1 | 4 | | -0.013650 |
|
|||
|
| 3 2 | 2 1 | 5 | | 0.005710 |
|
|||
|
| 4 1 | 1 3 | 3 | | -0.009976 |
|
|||
|
| 8 5 | 1 2 | 9 | | 0.008802 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.296199 |
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.481162 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.440872 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.481162 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.440872 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9696
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004977
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199938
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.574144
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.527745 14.360680
|
|||
|
2 0.575116 15.649695
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.575116
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.527725 14.360133
|
|||
|
2 0.575078 15.648659
|
|||
|
|
|||
|
Converged root to diff. 0.000038 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -108.671766553022351
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3601 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.493245 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.493245 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.493245 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.493245 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9865
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6487 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1279 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8721 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0358
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.012733 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.012733 |
|
|||
|
| 4 1 | 1 3 | 3 | | 0.028358 |
|
|||
|
| 8 5 | 1 2 | 9 | | -0.008573 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.857712 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.304685 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.304685 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9605
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007151
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199872
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.527725
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.528690 14.386400
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.528690
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.528671 14.385871
|
|||
|
|
|||
|
Converged root to diff. 0.000019 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -108.718173171961936
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3859 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.493239 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.493239 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.493239 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.493239 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9865
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2763
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.647693
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4523651134 12.3094809053
|
|||
|
2 0.5039037299 13.7119179999
|
|||
|
3 0.5512206332 14.9994764335
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.794479101249692
|
|||
|
@@ 4 2 -108.742940484770912
|
|||
|
@@ 4 3 -108.695623581533937
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3095 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1418 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0487 % / 99.8094 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0377
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.025610 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.025610 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.494695 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.487561 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.494695 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.487561 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007532
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199858
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7119 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3859 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1503 % / 99.4639 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0622
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | -0.041895 |
|
|||
|
| 2 3 | 2 1 | 7 | | 0.013198 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.041895 |
|
|||
|
| 3 2 | 2 1 | 5 | | -0.013198 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.473389 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.487115 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.473389 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.487115 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9626
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012424
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199614
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.9995 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1286 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4536 % / 99.4177 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0359
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | -0.022801 |
|
|||
|
| 2 3 | 2 1 | 7 | | 0.011106 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.022801 |
|
|||
|
| 3 2 | 2 1 | 5 | | -0.011106 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.252207 |
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.913919 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9488
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007174
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199871
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.551221
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.454561 12.369243
|
|||
|
2 0.506756 13.789526
|
|||
|
3 0.554767 15.095989
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.554767
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.454483 12.367104
|
|||
|
2 0.506655 13.786786
|
|||
|
3 0.554641 15.092562
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.554641
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.454486 12.367180
|
|||
|
2 0.506659 13.786883
|
|||
|
3 0.554646 15.092684
|
|||
|
|
|||
|
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -108.692198273304683
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3672 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1424 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0487 % / 99.8089 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0378
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.025665 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.025665 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.494722 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.487503 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.494722 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.487503 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007548
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199858
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7869 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3955 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1481 % / 99.4564 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0630
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | -0.042399 |
|
|||
|
| 2 3 | 2 1 | 7 | | 0.013419 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.042399 |
|
|||
|
| 3 2 | 2 1 | 5 | | -0.013419 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.476005 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.486999 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.476005 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.486999 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9651
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012578
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199604
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.0927 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1256 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4617 % / 99.4127 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0355
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | -0.022542 |
|
|||
|
| 2 3 | 2 1 | 7 | | 0.010956 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.022542 |
|
|||
|
| 3 2 | 2 1 | 5 | | -0.010956 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.253741 |
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.916912 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9520
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007089
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199874
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.506659
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.455533 12.395692
|
|||
|
2 0.507996 13.823277
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.507996
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.455505 12.394916
|
|||
|
2 0.507960 13.822300
|
|||
|
|
|||
|
Converged root to diff. 0.000036 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -108.738884026143722
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3949 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1429 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0487 % / 99.8084 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0378
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.025709 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.025709 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.494758 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.487454 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.494758 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.487454 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007560
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199857
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8223 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4001 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1471 % / 99.4528 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0634
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | -0.042636 |
|
|||
|
| 2 3 | 2 1 | 7 | | 0.013521 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.042636 |
|
|||
|
| 3 2 | 2 1 | 5 | | -0.013521 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.477175 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.486913 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.477175 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.486913 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9662
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012651
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199599
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.455505
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.456618 12.425211
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.456618
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.456595 12.424577
|
|||
|
|
|||
|
Converged root to diff. 0.000023 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -108.790249397558469
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4246 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1434 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0487 % / 99.8079 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0379
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.025757 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.025757 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.494797 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.487397 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.494797 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.487397 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007573
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199857
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1907
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.745973
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2812604469 7.6534860830
|
|||
|
2 0.4428199094 12.0497426916
|
|||
|
3 0.7251578603 19.7325491503
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -108.965583767823730
|
|||
|
@@ 5 2 -108.804024305260910
|
|||
|
@@ 5 3 -108.521686354371894
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6535 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2945 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7055 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0978
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | -0.690980 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.690980 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040470 |
|
|||
|
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040470 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.058936 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.067601 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.058936 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.067601 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9871
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196260
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038499
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0497 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9060 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0940 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5965
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 13 | | -0.300078 |
|
|||
|
| 6 2 | 1 1 | 19 | | 0.641948 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.641948 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.036257 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.036257 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.059938 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.038367 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.059938 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.038367 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9628
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196882
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035180
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.7325 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7127 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2873 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1253
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 13 | | 0.901805 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.072140 |
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.105994 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.105994 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.109541 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.071369 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.109541 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.071369 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9355
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190486
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060950
|
|||
|
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= 0.725158
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.281591 7.662479
|
|||
|
2 0.443813 12.076766
|
|||
|
3 0.725367 19.738231
|
|||
|
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= 0.725367
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.281588 7.662393
|
|||
|
2 0.443804 12.076516
|
|||
|
3 0.725365 19.738179
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -108.521479453373033
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6624 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2969 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7031 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0994
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | -0.690981 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.690981 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040464 |
|
|||
|
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040464 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.058880 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.067467 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.058880 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.067467 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9870
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196262
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038487
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0765 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9029 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0971 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5936
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 13 | | -0.301499 |
|
|||
|
| 6 2 | 1 1 | 19 | | 0.641542 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.641542 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.036313 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.036313 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.059916 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.038264 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.059916 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.038264 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9627
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196879
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035197
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.7382 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7479 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2521 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1318
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 13 | | 0.901692 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.072126 |
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.105844 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.105844 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.109005 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.071277 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.109005 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.071277 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9352
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190523
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060835
|
|||
|
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= 0.443804
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.285377 7.765494
|
|||
|
2 0.454572 12.369537
|
|||
|
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= 0.454572
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.285252 7.762094
|
|||
|
2 0.454234 12.360339
|
|||
|
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= 0.454234
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.285256 7.762198
|
|||
|
2 0.454244 12.360610
|
|||
|
|
|||
|
Converged root to diff. -0.000010 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -108.792600140611583
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7622 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3280 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6720 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1218
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | -0.691012 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.691012 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040409 |
|
|||
|
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040409 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.058296 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.065801 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.058296 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.065801 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196294
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038325
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3606 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8720 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1280 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5650
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 13 | | -0.317110 |
|
|||
|
| 5 1 | 2 3 | 14 | | 0.200909 |
|
|||
|
| 6 2 | 1 1 | 19 | | 0.636988 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.636988 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.036897 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.036897 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.059594 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.037060 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.059594 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.037060 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196847
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035372
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.285256
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.287081 7.811880
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.287081
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.287064 7.811399
|
|||
|
|
|||
|
Converged root to diff. 0.000018 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -108.959780580114412
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8114 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3438 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6562 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1333
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | -0.691028 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.691028 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040369 |
|
|||
|
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040369 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.057977 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.064997 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.057977 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.064997 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9866
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196310
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038242
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3780
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.615380
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1724631233 4.6929603113
|
|||
|
2 0.2233314271 6.0771572684
|
|||
|
3 0.6077809617 16.5385612642
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -109.074381091358347
|
|||
|
@@ 5 2 -109.023512787619637
|
|||
|
@@ 5 3 -108.639063253002348
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6930 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4740 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1344 % / 0.3917 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.7513
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | 0.698355 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.698355 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016222 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016222 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9879
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199473
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014506
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0772 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4461 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0863 % / 0.4676 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.3992
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | -0.700230 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.700230 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.014984 |
|
|||
|
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.014984 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.016645 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016645 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199445
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014885
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5386 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4737 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2632 % / 3.2631 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2305
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 13 | | 0.953060 |
|
|||
|
| 5 1 | 2 3 | 14 | | -0.212167 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.050267 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.050267 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.095973 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.095973 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196442
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037557
|
|||
|
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= 0.607781
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.172498 4.693910
|
|||
|
2 0.223404 6.079139
|
|||
|
3 0.607807 16.539259
|
|||
|
|
|||
|
Converged root to diff. -0.000026 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -108.639037606823891
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6939 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4740 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1344 % / 0.3917 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.7512
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | 0.698355 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.698355 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016223 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016223 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9879
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199473
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014506
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0791 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4461 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0863 % / 0.4676 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.3987
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | -0.700228 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.700228 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.014985 |
|
|||
|
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.014985 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.016645 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016645 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199445
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014885
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5393 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4754 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2630 % / 3.2617 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2318
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 13 | | 0.953071 |
|
|||
|
| 5 1 | 2 3 | 14 | | -0.212162 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.050257 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.050257 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.095950 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.095950 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196444
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037548
|
|||
|
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= 0.223404
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.174123 4.738121
|
|||
|
2 0.226493 6.163202
|
|||
|
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= 0.226493
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.174113 4.737847
|
|||
|
2 0.226474 6.162661
|
|||
|
|
|||
|
Converged root to diff. 0.000020 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -109.020370567244626
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7378 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4777 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1339 % / 0.3884 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.8012
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | 0.698258 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.698258 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016023 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016023 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199477
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014454
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1627 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4469 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0854 % / 0.4678 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.4084
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | -0.700138 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.700138 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.014906 |
|
|||
|
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.014906 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.016494 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016494 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9906
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199446
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014875
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.174113
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.174299 4.742929
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.174299
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.174299 4.742913
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -109.072545357235967
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7429 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4782 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1337 % / 0.3880 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.8077
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | 0.698250 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.698250 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016005 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016005 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199478
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014447
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1630
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.777371
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2713190871 7.3829679234
|
|||
|
2 0.6666307678 18.1399459481
|
|||
|
3 0.7135249633 19.4160019210
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -108.975525127570137
|
|||
|
@@ 6 2 -108.580213446923551
|
|||
|
@@ 6 3 -108.533319251352921
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3830 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.8149 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.1851 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5941
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.957362 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.063579 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.169897 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.104045 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.067551 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192681
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053610
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1399 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 79.0575 %
|
|||
|
|
|||
|
Double Excitation Contribution : 20.9425 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.9429
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 10 | | 0.822275 |
|
|||
|
| 6 1 | 1 2 | 4 | | 0.274129 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.352106 |
|
|||
|
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.092358 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.184990 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9581
|
|||
|
|
|||
|
Printed all single excitations greater than 0.177829
|
|||
|
|
|||
|
Printed all double excitations greater than 0.091526
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.4160 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 41.8091 %
|
|||
|
|
|||
|
Double Excitation Contribution : 58.1909 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8476
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 10 | | -0.465177 |
|
|||
|
| 6 1 | 1 2 | 4 | | 0.416881 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.517080 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.197319 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.465740 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9557
|
|||
|
|
|||
|
Printed all single excitations greater than 0.129320
|
|||
|
|
|||
|
Printed all double excitations greater than 0.152566
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.713525
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.271702 7.393400
|
|||
|
2 0.667710 18.169313
|
|||
|
3 0.715458 19.468611
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.715458
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.271692 7.393112
|
|||
|
2 0.667678 18.168439
|
|||
|
3 0.715400 19.467015
|
|||
|
|
|||
|
Converged root to diff. 0.000059 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -108.531444571239120
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3931 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.8545 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.1455 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6048
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.957568 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.063319 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.169365 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.103690 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.067318 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192722
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053462
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1684 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 79.8710 %
|
|||
|
|
|||
|
Double Excitation Contribution : 20.1290 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.9920
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 10 | | 0.828475 |
|
|||
|
| 6 1 | 1 2 | 4 | | 0.269949 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.344060 |
|
|||
|
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.093374 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.179073 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9583
|
|||
|
|
|||
|
Printed all single excitations greater than 0.178741
|
|||
|
|
|||
|
Printed all double excitations greater than 0.089731
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.4670 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 41.3462 %
|
|||
|
|
|||
|
Double Excitation Contribution : 58.6538 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8396
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 10 | | -0.454254 |
|
|||
|
| 6 1 | 1 2 | 4 | | 0.423308 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.520623 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.197434 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.467108 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9559
|
|||
|
|
|||
|
Printed all single excitations greater than 0.128602
|
|||
|
|
|||
|
Printed all double excitations greater than 0.153172
|
|||
|
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= 0.667678
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.271966 7.400576
|
|||
|
2 0.668429 18.188873
|
|||
|
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= 0.668429
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.271962 7.400467
|
|||
|
2 0.668418 18.188574
|
|||
|
|
|||
|
Converged root to diff. 0.000011 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -108.578426396621680
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4005 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.8821 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.1179 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6124
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.957711 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.063144 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.168994 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.103431 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.067156 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192751
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053359
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1886 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 80.4309 %
|
|||
|
|
|||
|
Double Excitation Contribution : 19.5691 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.0273
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 10 | | 0.832772 |
|
|||
|
| 6 1 | 1 2 | 4 | | 0.266879 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.338396 |
|
|||
|
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.094052 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.174894 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9585
|
|||
|
|
|||
|
Printed all single excitations greater than 0.179367
|
|||
|
|
|||
|
Printed all double excitations greater than 0.088474
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.271962
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.273923 7.453834
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.273923
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.273916 7.453623
|
|||
|
|
|||
|
Converged root to diff. 0.000008 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -108.972928590276922
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4536 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.0783 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.9217 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6670
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.958724 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.061905 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.166342 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.101560 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.066042 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9825
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192954
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052618
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3240
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.745137
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2237638669 6.0889245537
|
|||
|
2 0.6225002395 16.9390931882
|
|||
|
3 0.6588716976 17.9288109094
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -109.023080347830245
|
|||
|
@@ 6 2 -108.624343975185525
|
|||
|
@@ 6 3 -108.587972517063534
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0889 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5523 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2616 % / 1.1861 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2508
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.985754 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.034681 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.061597 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.030958 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.027895 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198547
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024064
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9391 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2006 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2629 % / 2.5364 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8926
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 10 | | 0.942139 |
|
|||
|
| 5 2 | 2 1 | 11 | | -0.221311 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.113041 |
|
|||
|
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.066585 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.037732 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9774
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197181
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033463
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9288 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 19.7827 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 14.4557 % / 65.7616 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4966
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 10 | | -0.246458 |
|
|||
|
| 6 1 | 1 2 | 4 | | 0.340786 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.494686 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.370772 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.601905 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9599
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.088956
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.179128
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.658872
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.224297 6.103445
|
|||
|
2 0.623493 16.966111
|
|||
|
3 0.662010 18.014220
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.662010
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.224284 6.103069
|
|||
|
2 0.623464 16.965327
|
|||
|
3 0.661902 18.011277
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.661902
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.224284 6.103082
|
|||
|
2 0.623465 16.965353
|
|||
|
3 0.661906 18.011375
|
|||
|
|
|||
|
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -108.584938359378128
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1031 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5596 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2601 % / 1.1803 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2720
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.985774 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.034692 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.061374 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.030850 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.027676 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198554
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024003
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9654 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3521 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2442 % / 2.4037 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0635
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 10 | | 0.942563 |
|
|||
|
| 5 2 | 2 1 | 11 | | -0.221768 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.108449 |
|
|||
|
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.065999 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.035348 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9772
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197334
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032545
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.0114 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 19.0795 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 14.4185 % / 66.5020 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4856
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 19 | | -0.087614 |
|
|||
|
| 5 2 | 1 1 | 10 | | -0.225886 |
|
|||
|
| 6 1 | 1 2 | 4 | | 0.345411 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.497280 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.370230 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.606193 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9643
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.087360
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.179912
|
|||
|
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= 0.623465
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.224504 6.109065
|
|||
|
2 0.623875 16.976496
|
|||
|
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= 0.623875
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.224502 6.109017
|
|||
|
2 0.623871 16.976406
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -108.622972751150797
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1090 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5625 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2595 % / 1.1780 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2804
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.985781 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.034699 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.061283 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.030799 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.027581 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198557
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023979
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9764 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4113 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2363 % / 2.3524 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1343
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 10 | | 0.942733 |
|
|||
|
| 5 2 | 2 1 | 11 | | -0.221917 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.106606 |
|
|||
|
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.065782 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.034290 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9772
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197394
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032179
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.224502
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.226462 6.162356
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.226462
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.226457 6.162199
|
|||
|
|
|||
|
Converged root to diff. 0.000006 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -109.020387561152830
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1622 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5916 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2539 % / 1.1545 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3667
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.985865 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.034668 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.060348 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.030344 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.026763 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198587
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023735
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1630
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.777371
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2713190871 7.3829679234
|
|||
|
2 0.6666307678 18.1399459481
|
|||
|
3 0.7135249633 19.4160019210
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -108.975525127570137
|
|||
|
@@ 7 2 -108.580213446923551
|
|||
|
@@ 7 3 -108.533319251352921
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3830 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.8149 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.1851 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5941
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.957362 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.063579 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.169897 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.104045 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.067551 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192681
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053610
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1399 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 79.0575 %
|
|||
|
|
|||
|
Double Excitation Contribution : 20.9425 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.9429
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 11 | | 0.822275 |
|
|||
|
| 7 1 | 1 2 | 4 | | 0.274129 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.352106 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.184990 |
|
|||
|
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.092358 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9581
|
|||
|
|
|||
|
Printed all single excitations greater than 0.177829
|
|||
|
|
|||
|
Printed all double excitations greater than 0.091526
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.4160 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 41.8091 %
|
|||
|
|
|||
|
Double Excitation Contribution : 58.1909 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8476
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 11 | | -0.465177 |
|
|||
|
| 7 1 | 1 2 | 4 | | 0.416881 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.517080 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.197319 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.465740 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9557
|
|||
|
|
|||
|
Printed all single excitations greater than 0.129320
|
|||
|
|
|||
|
Printed all double excitations greater than 0.152566
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.713525
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.271702 7.393400
|
|||
|
2 0.667710 18.169313
|
|||
|
3 0.715458 19.468611
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.715458
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.271692 7.393112
|
|||
|
2 0.667678 18.168439
|
|||
|
3 0.715400 19.467015
|
|||
|
|
|||
|
Converged root to diff. 0.000059 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -108.531444571239120
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3931 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.8545 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.1455 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6048
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.957568 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.063319 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.169365 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.103690 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.067318 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192722
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053462
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1684 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 79.8710 %
|
|||
|
|
|||
|
Double Excitation Contribution : 20.1290 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.9920
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 11 | | 0.828475 |
|
|||
|
| 7 1 | 1 2 | 4 | | 0.269949 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.344060 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.179073 |
|
|||
|
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.093374 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9583
|
|||
|
|
|||
|
Printed all single excitations greater than 0.178741
|
|||
|
|
|||
|
Printed all double excitations greater than 0.089731
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.4670 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 41.3462 %
|
|||
|
|
|||
|
Double Excitation Contribution : 58.6538 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8396
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 11 | | -0.454254 |
|
|||
|
| 7 1 | 1 2 | 4 | | 0.423308 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.520623 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.197434 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.467108 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9559
|
|||
|
|
|||
|
Printed all single excitations greater than 0.128602
|
|||
|
|
|||
|
Printed all double excitations greater than 0.153172
|
|||
|
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= 0.667678
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.271966 7.400576
|
|||
|
2 0.668429 18.188873
|
|||
|
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= 0.668429
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.271962 7.400467
|
|||
|
2 0.668418 18.188574
|
|||
|
|
|||
|
Converged root to diff. 0.000011 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -108.578426396621680
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4005 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.8821 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.1179 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6124
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.957711 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.063144 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.168994 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.103431 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.067156 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192751
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053359
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1886 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 80.4309 %
|
|||
|
|
|||
|
Double Excitation Contribution : 19.5691 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.0273
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 11 | | 0.832772 |
|
|||
|
| 7 1 | 1 2 | 4 | | 0.266879 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.338396 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.174894 |
|
|||
|
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.094052 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9585
|
|||
|
|
|||
|
Printed all single excitations greater than 0.179367
|
|||
|
|
|||
|
Printed all double excitations greater than 0.088474
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.271962
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.273923 7.453834
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.273923
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.273916 7.453623
|
|||
|
|
|||
|
Converged root to diff. 0.000008 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -108.972928590276922
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4536 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.0783 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.9217 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6670
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.958724 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.061905 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.166342 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.101560 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.066042 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9825
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192954
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052618
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3240
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.745137
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2237638669 6.0889245537
|
|||
|
2 0.6225002395 16.9390931882
|
|||
|
3 0.6588716976 17.9288109094
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -109.023080347830245
|
|||
|
@@ 7 2 -108.624343975185525
|
|||
|
@@ 7 3 -108.587972517063534
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0889 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5523 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2616 % / 1.1861 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2508
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.985754 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.034681 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.030958 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.061597 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.027895 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198547
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024064
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9391 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2006 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2629 % / 2.5364 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8926
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 11 | | 0.942139 |
|
|||
|
| 5 3 | 2 1 | 12 | | -0.221311 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.113041 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.037732 |
|
|||
|
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.066585 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9774
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197181
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033463
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9288 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 19.7827 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 14.4557 % / 65.7616 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4966
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 11 | | -0.246458 |
|
|||
|
| 7 1 | 1 2 | 4 | | 0.340786 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.494686 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.370772 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.601905 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9599
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.088956
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.179128
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.658872
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.224297 6.103445
|
|||
|
2 0.623493 16.966111
|
|||
|
3 0.662010 18.014220
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.662010
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.224284 6.103069
|
|||
|
2 0.623464 16.965327
|
|||
|
3 0.661902 18.011277
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.661902
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.224284 6.103082
|
|||
|
2 0.623465 16.965353
|
|||
|
3 0.661906 18.011375
|
|||
|
|
|||
|
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -108.584938359378128
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1031 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5596 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2601 % / 1.1803 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2720
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.985774 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.034692 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.030850 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.061374 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.027676 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198554
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024003
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9654 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3521 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2442 % / 2.4037 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0635
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 11 | | 0.942563 |
|
|||
|
| 5 3 | 2 1 | 12 | | -0.221768 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.108449 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.035348 |
|
|||
|
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.065999 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9772
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197334
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032545
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.0114 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 19.0795 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 14.4185 % / 66.5020 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4856
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 19 | | -0.087614 |
|
|||
|
| 5 3 | 1 1 | 11 | | -0.225886 |
|
|||
|
| 7 1 | 1 2 | 4 | | 0.345411 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.497280 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.370230 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.606193 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9643
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.087360
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.179912
|
|||
|
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= 0.623465
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.224504 6.109065
|
|||
|
2 0.623875 16.976496
|
|||
|
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= 0.623875
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.224502 6.109017
|
|||
|
2 0.623871 16.976406
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -108.622972751150797
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1090 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5625 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2595 % / 1.1780 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2804
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.985781 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.034699 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.030799 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.061283 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.027581 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198557
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023979
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9764 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4113 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2363 % / 2.3524 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1343
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 11 | | 0.942733 |
|
|||
|
| 5 3 | 2 1 | 12 | | -0.221917 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.106606 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.034290 |
|
|||
|
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.065782 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9772
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197394
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032179
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.224502
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.226462 6.162356
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.226462
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.226457 6.162199
|
|||
|
|
|||
|
Converged root to diff. 0.000006 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -109.020387561152830
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1622 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5916 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2539 % / 1.1545 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3667
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.985865 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.034668 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.030344 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.060348 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.026763 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198587
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023735
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1378
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.964842
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2603695920 7.0850170036
|
|||
|
2 0.2771975522 7.5429290961
|
|||
|
3 0.8458020300 23.0154440041
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -108.986474622733738
|
|||
|
@@ 8 2 -108.969646662457521
|
|||
|
@@ 8 3 -108.401042184692116
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0850 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9580 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0420 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9261
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | -0.696401 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.696401 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006982 |
|
|||
|
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006982 |
|
|||
|
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.009933 |
|
|||
|
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.009933 |
|
|||
|
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.006258 |
|
|||
|
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.006258 |
|
|||
|
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.014363 |
|
|||
|
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.009225 |
|
|||
|
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.014363 |
|
|||
|
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.009225 |
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012504 |
|
|||
|
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.006917 |
|
|||
|
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.022273 |
|
|||
|
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.012845 |
|
|||
|
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.020837 |
|
|||
|
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.018107 |
|
|||
|
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014466 |
|
|||
|
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016479 |
|
|||
|
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015609 |
|
|||
|
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012504 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.006917 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.020837 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.018107 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.022273 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.012845 |
|
|||
|
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014466 |
|
|||
|
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015609 |
|
|||
|
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016479 |
|
|||
|
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.007472 |
|
|||
|
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.007472 |
|
|||
|
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | -0.006891 |
|
|||
|
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | 0.006891 |
|
|||
|
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022262 |
|
|||
|
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.006953 |
|
|||
|
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022262 |
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.009498 |
|
|||
|
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.006023 |
|
|||
|
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.007236 |
|
|||
|
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.011872 |
|
|||
|
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.005842 |
|
|||
|
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008876 |
|
|||
|
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.012759 |
|
|||
|
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.011872 |
|
|||
|
| 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.006027 |
|
|||
|
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.013482 |
|
|||
|
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006782 |
|
|||
|
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.006610 |
|
|||
|
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.013482 |
|
|||
|
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.023651 |
|
|||
|
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.007701 |
|
|||
|
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.006610 |
|
|||
|
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.023651 |
|
|||
|
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006782 |
|
|||
|
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.006074 |
|
|||
|
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.009303 |
|
|||
|
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.006953 |
|
|||
|
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022262 |
|
|||
|
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022262 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.009498 |
|
|||
|
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.006023 |
|
|||
|
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.007236 |
|
|||
|
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.005842 |
|
|||
|
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008876 |
|
|||
|
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.012759 |
|
|||
|
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.011872 |
|
|||
|
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.011872 |
|
|||
|
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006782 |
|
|||
|
| 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.006027 |
|
|||
|
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.013482 |
|
|||
|
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.006610 |
|
|||
|
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.013482 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.007701 |
|
|||
|
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.023651 |
|
|||
|
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006782 |
|
|||
|
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.006610 |
|
|||
|
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.023651 |
|
|||
|
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.006074 |
|
|||
|
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.009303 |
|
|||
|
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012504 |
|
|||
|
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.006785 |
|
|||
|
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.009402 |
|
|||
|
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014466 |
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.007278 |
|
|||
|
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015427 |
|
|||
|
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.006917 |
|
|||
|
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.010645 |
|
|||
|
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.008734 |
|
|||
|
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019989 |
|
|||
|
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.009621 |
|
|||
|
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.006821 |
|
|||
|
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007623 |
|
|||
|
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.014664 |
|
|||
|
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.007127 |
|
|||
|
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020860 |
|
|||
|
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006216 |
|
|||
|
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.006917 |
|
|||
|
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.006785 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.009402 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012504 |
|
|||
|
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.014664 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.007278 |
|
|||
|
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.010645 |
|
|||
|
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.008734 |
|
|||
|
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020860 |
|
|||
|
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.009621 |
|
|||
|
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.006821 |
|
|||
|
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007623 |
|
|||
|
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006216 |
|
|||
|
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.007127 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014466 |
|
|||
|
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019989 |
|
|||
|
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015427 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197947
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005716
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5429 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2617 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7383 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0744
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.690948 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.690948 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.059514 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.069484 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.059514 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.069484 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9857
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196226
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038669
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0154 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0592 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9408 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0243
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | -0.015983 |
|
|||
|
| 6 3 | 2 1 | 8 | | 0.006236 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.015983 |
|
|||
|
| 7 2 | 2 1 | 5 | | -0.006237 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.684266 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.684267 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9680
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004865
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199941
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.845802
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.262644 7.146896
|
|||
|
2 0.279553 7.607035
|
|||
|
3 0.851381 23.167257
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.851381
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.262549 7.144328
|
|||
|
2 0.279452 7.604278
|
|||
|
3 0.851133 23.160507
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.851133
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.262553 7.144442
|
|||
|
2 0.279456 7.604397
|
|||
|
3 0.851144 23.160809
|
|||
|
|
|||
|
Converged root to diff. -0.000011 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -108.395700135505649
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1444 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9437 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0563 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9016
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | -0.696300 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.696300 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006991 |
|
|||
|
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006991 |
|
|||
|
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.009974 |
|
|||
|
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.009974 |
|
|||
|
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.006293 |
|
|||
|
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.006293 |
|
|||
|
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.014393 |
|
|||
|
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.009254 |
|
|||
|
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.014393 |
|
|||
|
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.009254 |
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012498 |
|
|||
|
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.006914 |
|
|||
|
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.022692 |
|
|||
|
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.013131 |
|
|||
|
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.021178 |
|
|||
|
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.018353 |
|
|||
|
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014458 |
|
|||
|
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016491 |
|
|||
|
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015605 |
|
|||
|
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012498 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.006914 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.021178 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.018353 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.022692 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.013131 |
|
|||
|
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014458 |
|
|||
|
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015605 |
|
|||
|
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016491 |
|
|||
|
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.007497 |
|
|||
|
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.007497 |
|
|||
|
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | -0.006909 |
|
|||
|
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | 0.006909 |
|
|||
|
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022257 |
|
|||
|
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.007000 |
|
|||
|
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022257 |
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.009484 |
|
|||
|
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.005997 |
|
|||
|
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.007239 |
|
|||
|
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.011877 |
|
|||
|
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.005843 |
|
|||
|
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008876 |
|
|||
|
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.012761 |
|
|||
|
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.011877 |
|
|||
|
| 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.006073 |
|
|||
|
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.013499 |
|
|||
|
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006786 |
|
|||
|
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.006600 |
|
|||
|
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.013499 |
|
|||
|
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.023648 |
|
|||
|
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.007704 |
|
|||
|
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.006600 |
|
|||
|
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.023648 |
|
|||
|
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006786 |
|
|||
|
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.006092 |
|
|||
|
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.009309 |
|
|||
|
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.007000 |
|
|||
|
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022257 |
|
|||
|
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022257 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.009484 |
|
|||
|
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.005997 |
|
|||
|
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.007239 |
|
|||
|
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.005843 |
|
|||
|
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008876 |
|
|||
|
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.012761 |
|
|||
|
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.011877 |
|
|||
|
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.011877 |
|
|||
|
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006786 |
|
|||
|
| 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.006073 |
|
|||
|
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.013499 |
|
|||
|
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.006600 |
|
|||
|
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.013499 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.007704 |
|
|||
|
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.023648 |
|
|||
|
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006786 |
|
|||
|
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.006600 |
|
|||
|
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.023648 |
|
|||
|
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.006092 |
|
|||
|
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.009309 |
|
|||
|
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012498 |
|
|||
|
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.007284 |
|
|||
|
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.009699 |
|
|||
|
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014458 |
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.007217 |
|
|||
|
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015406 |
|
|||
|
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.006914 |
|
|||
|
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.010428 |
|
|||
|
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.008735 |
|
|||
|
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019958 |
|
|||
|
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.009612 |
|
|||
|
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.006827 |
|
|||
|
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007616 |
|
|||
|
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.005770 |
|
|||
|
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.014921 |
|
|||
|
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.007039 |
|
|||
|
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020843 |
|
|||
|
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006205 |
|
|||
|
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.006914 |
|
|||
|
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.007284 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.009699 |
|
|||
|
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.005770 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012498 |
|
|||
|
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.014921 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.007217 |
|
|||
|
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.010428 |
|
|||
|
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.008735 |
|
|||
|
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020843 |
|
|||
|
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.009612 |
|
|||
|
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.006827 |
|
|||
|
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007616 |
|
|||
|
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006205 |
|
|||
|
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.007039 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014458 |
|
|||
|
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019958 |
|
|||
|
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015406 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197933
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005736
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6044 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2798 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7202 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0872
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.690965 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.690965 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.059199 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.068438 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.059199 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.068438 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196244
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038576
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1608 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0586 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9414 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0242
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | -0.015884 |
|
|||
|
| 6 3 | 2 1 | 8 | | 0.006265 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.015884 |
|
|||
|
| 7 2 | 2 1 | 5 | | -0.006265 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.684305 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.684305 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9681
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004842
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199941
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.279456
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.269879 7.343773
|
|||
|
2 0.287139 7.813458
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.287139
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.269809 7.341869
|
|||
|
2 0.287062 7.811368
|
|||
|
|
|||
|
Converged root to diff. 0.000077 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -108.959781716726567
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3419 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9037 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0963 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8340
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | -0.695990 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.695990 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.007026 |
|
|||
|
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.007026 |
|
|||
|
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.010122 |
|
|||
|
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.010122 |
|
|||
|
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.006394 |
|
|||
|
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.006394 |
|
|||
|
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.014493 |
|
|||
|
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.009349 |
|
|||
|
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.014493 |
|
|||
|
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.009349 |
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012466 |
|
|||
|
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.006897 |
|
|||
|
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.023882 |
|
|||
|
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.013936 |
|
|||
|
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.022135 |
|
|||
|
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.019037 |
|
|||
|
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014415 |
|
|||
|
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016498 |
|
|||
|
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015567 |
|
|||
|
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012466 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.006897 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.022135 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.019037 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.023882 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.013936 |
|
|||
|
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014415 |
|
|||
|
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015567 |
|
|||
|
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016498 |
|
|||
|
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.007585 |
|
|||
|
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.007585 |
|
|||
|
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | -0.006972 |
|
|||
|
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | 0.006972 |
|
|||
|
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022226 |
|
|||
|
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.007139 |
|
|||
|
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022226 |
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.009391 |
|
|||
|
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.005897 |
|
|||
|
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.007250 |
|
|||
|
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.011887 |
|
|||
|
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.005848 |
|
|||
|
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008872 |
|
|||
|
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.012765 |
|
|||
|
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.011887 |
|
|||
|
| 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.006222 |
|
|||
|
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.013538 |
|
|||
|
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006796 |
|
|||
|
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.006568 |
|
|||
|
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.013538 |
|
|||
|
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.023616 |
|
|||
|
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.007710 |
|
|||
|
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.006568 |
|
|||
|
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.023616 |
|
|||
|
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006796 |
|
|||
|
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.006140 |
|
|||
|
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.009320 |
|
|||
|
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.007139 |
|
|||
|
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022226 |
|
|||
|
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022226 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.009391 |
|
|||
|
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.005897 |
|
|||
|
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.007250 |
|
|||
|
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.005848 |
|
|||
|
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008872 |
|
|||
|
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.012765 |
|
|||
|
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.011887 |
|
|||
|
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.011887 |
|
|||
|
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006796 |
|
|||
|
| 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.006222 |
|
|||
|
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.013538 |
|
|||
|
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.006568 |
|
|||
|
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.013538 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.007710 |
|
|||
|
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.023616 |
|
|||
|
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006796 |
|
|||
|
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.006568 |
|
|||
|
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.023616 |
|
|||
|
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.006140 |
|
|||
|
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.009320 |
|
|||
|
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012466 |
|
|||
|
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.008793 |
|
|||
|
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.010563 |
|
|||
|
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014415 |
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.007001 |
|
|||
|
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015327 |
|
|||
|
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.006897 |
|
|||
|
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.009692 |
|
|||
|
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.008734 |
|
|||
|
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019815 |
|
|||
|
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.009576 |
|
|||
|
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.006854 |
|
|||
|
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007592 |
|
|||
|
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.007045 |
|
|||
|
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.015664 |
|
|||
|
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.006740 |
|
|||
|
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020745 |
|
|||
|
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006170 |
|
|||
|
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.006897 |
|
|||
|
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.008793 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.010563 |
|
|||
|
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.007045 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012466 |
|
|||
|
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.015664 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.007001 |
|
|||
|
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.009692 |
|
|||
|
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.008734 |
|
|||
|
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020745 |
|
|||
|
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.009576 |
|
|||
|
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.006854 |
|
|||
|
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007592 |
|
|||
|
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006170 |
|
|||
|
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.006740 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014415 |
|
|||
|
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019815 |
|
|||
|
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015327 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197893
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005791
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8114 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3438 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6562 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1333
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.691028 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.691028 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.057987 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.064991 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.057987 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.064991 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196310
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038242
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.269809
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.269969 7.346223
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.269969
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.269967 7.346184
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -108.976876922706467
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3462 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9035 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0965 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8336
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | -0.695987 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.695987 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.007027 |
|
|||
|
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.007027 |
|
|||
|
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.010125 |
|
|||
|
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.010125 |
|
|||
|
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.006395 |
|
|||
|
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.006395 |
|
|||
|
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.014494 |
|
|||
|
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.009351 |
|
|||
|
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.014494 |
|
|||
|
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.009351 |
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012465 |
|
|||
|
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.006897 |
|
|||
|
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.023893 |
|
|||
|
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.013944 |
|
|||
|
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.022143 |
|
|||
|
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.019045 |
|
|||
|
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014414 |
|
|||
|
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016495 |
|
|||
|
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015565 |
|
|||
|
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012465 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.006897 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.022143 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.019045 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.023893 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.013944 |
|
|||
|
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014414 |
|
|||
|
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015565 |
|
|||
|
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016495 |
|
|||
|
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.007587 |
|
|||
|
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.007587 |
|
|||
|
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | -0.006974 |
|
|||
|
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | 0.006974 |
|
|||
|
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022226 |
|
|||
|
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.007138 |
|
|||
|
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022226 |
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.009389 |
|
|||
|
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.005895 |
|
|||
|
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.007249 |
|
|||
|
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.011887 |
|
|||
|
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.005847 |
|
|||
|
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008872 |
|
|||
|
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.012765 |
|
|||
|
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.011887 |
|
|||
|
| 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.006223 |
|
|||
|
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.013538 |
|
|||
|
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006796 |
|
|||
|
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.006567 |
|
|||
|
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.013538 |
|
|||
|
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.023616 |
|
|||
|
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.007712 |
|
|||
|
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.006567 |
|
|||
|
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.023616 |
|
|||
|
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006796 |
|
|||
|
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.006137 |
|
|||
|
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.009321 |
|
|||
|
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.007138 |
|
|||
|
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022226 |
|
|||
|
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022226 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.009389 |
|
|||
|
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.005895 |
|
|||
|
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.007249 |
|
|||
|
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.005847 |
|
|||
|
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008872 |
|
|||
|
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.012765 |
|
|||
|
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.011887 |
|
|||
|
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.011887 |
|
|||
|
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006796 |
|
|||
|
| 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.006223 |
|
|||
|
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.013538 |
|
|||
|
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.006567 |
|
|||
|
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.013538 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.007712 |
|
|||
|
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.023616 |
|
|||
|
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006796 |
|
|||
|
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.006567 |
|
|||
|
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.023616 |
|
|||
|
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.006137 |
|
|||
|
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.009321 |
|
|||
|
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012465 |
|
|||
|
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.008805 |
|
|||
|
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.010573 |
|
|||
|
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014414 |
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.007002 |
|
|||
|
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015325 |
|
|||
|
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.006897 |
|
|||
|
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.009678 |
|
|||
|
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.008734 |
|
|||
|
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019809 |
|
|||
|
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.009576 |
|
|||
|
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.006855 |
|
|||
|
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007593 |
|
|||
|
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.007056 |
|
|||
|
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.015673 |
|
|||
|
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.006738 |
|
|||
|
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020740 |
|
|||
|
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006169 |
|
|||
|
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.006897 |
|
|||
|
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.008805 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.010573 |
|
|||
|
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.007056 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012465 |
|
|||
|
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.015673 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.007002 |
|
|||
|
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.009678 |
|
|||
|
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.008734 |
|
|||
|
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020740 |
|
|||
|
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.009576 |
|
|||
|
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.006855 |
|
|||
|
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007593 |
|
|||
|
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006169 |
|
|||
|
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.006738 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014414 |
|
|||
|
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019809 |
|
|||
|
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015325 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197892
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005792
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2745
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.781476
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2215340687 6.0282486600
|
|||
|
2 0.2511172821 6.8332488437
|
|||
|
3 0.6915716541 18.8186219879
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -109.025310145961043
|
|||
|
@@ 8 2 -108.995726932648040
|
|||
|
@@ 8 3 -108.555272560617652
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0282 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4460 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0869 % / 0.4671 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.3976
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.700281 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.700281 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016725 |
|
|||
|
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016725 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9906
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199445
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014887
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8332 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9304 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1091 % / 0.9606 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6171
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.699599 |
|
|||
|
| 7 2 | 1 1 | 4 | | -0.699599 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.030054 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.035083 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.030054 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.035083 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198927
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020685
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8186 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.0818 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3807 % / 98.5375 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1046
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 2 | 11 | | 0.046796 |
|
|||
|
| 8 1 | 1 3 | 3 | | -0.092075 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.692421 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.692421 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.020802
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198915
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.691572
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.222550 6.055907
|
|||
|
2 0.252368 6.867291
|
|||
|
3 0.694369 18.894753
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.694369
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.222521 6.055117
|
|||
|
2 0.252335 6.866381
|
|||
|
3 0.694286 18.892494
|
|||
|
|
|||
|
Converged root to diff. 0.000083 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -108.552557798776547
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0551 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4460 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0866 % / 0.4674 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.3977
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.700252 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.700252 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016683 |
|
|||
|
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016683 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9906
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199445
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014887
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8664 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9370 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1088 % / 0.9542 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6476
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.699594 |
|
|||
|
| 7 2 | 1 1 | 4 | | -0.699594 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.029916 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.034699 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.029916 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.034699 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198934
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020620
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8925 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.0897 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3787 % / 98.5316 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1050
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 2 | 11 | | 0.047053 |
|
|||
|
| 8 1 | 1 3 | 3 | | -0.092383 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.692381 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.692381 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.020878
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198907
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.252335
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.226298 6.157893
|
|||
|
2 0.257018 6.993823
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.257018
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.226268 6.157052
|
|||
|
2 0.256982 6.992846
|
|||
|
|
|||
|
Converged root to diff. 0.000036 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -108.989861837821607
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1571 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4468 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0854 % / 0.4678 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.4075
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.700144 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.700144 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016504 |
|
|||
|
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016504 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9904
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199446
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014876
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9928 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9632 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1073 % / 0.9295 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7699
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.699580 |
|
|||
|
| 7 2 | 1 1 | 4 | | -0.699580 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.029416 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.033228 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.029416 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.033228 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9913
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198960
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020365
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.226268
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.226473 6.162636
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.226473
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.226471 6.162600
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -109.020372827850935
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1626 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4468 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0854 % / 0.4678 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.4082
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.700139 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.700139 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016495 |
|
|||
|
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016495 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9904
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199446
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014875
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.8677295498
|
|||
|
Total MP2 energy: -109.2439774327
|
|||
|
Total CC2 energy: -109.2555495032
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.8544287 | 23.25019 | 187525.418 | 91.47 |
|
|||
|
| ^1Ag | 2 | 1.0134679 | 27.57786 | 222430.490 | 87.59 |
|
|||
|
| ^1Ag | 3 | 1.0312355 | 28.06134 | 226330.021 | 88.92 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.8037021 | 21.86985 | 176392.216 | 97.55 |
|
|||
|
| ^3Ag | 2 | 0.9507892 | 25.87229 | 208674.115 | 98.12 |
|
|||
|
| ^3Ag | 3 | 1.0129095 | 27.56267 | 222307.934 | 97.40 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.4977788 | 13.54525 | 109249.822 | 89.47 |
|
|||
|
| ^1B3u | 2 | 1.0074676 | 27.41459 | 221113.582 | 90.88 |
|
|||
|
| ^1B3u | 3 | 1.0576641 | 28.78051 | 232130.445 | 96.73 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.4023982 | 10.94981 | 88316.186 | 97.85 |
|
|||
|
| ^3B3u | 2 | 0.9835529 | 26.76383 | 215864.898 | 97.03 |
|
|||
|
| ^3B3u | 3 | 1.0185124 | 27.71513 | 223537.623 | 98.74 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.4977787 | 13.54525 | 109249.804 | 89.47 |
|
|||
|
| ^1B2u | 2 | 1.0074675 | 27.41459 | 221113.562 | 90.88 |
|
|||
|
| ^1B2u | 3 | 1.0576642 | 28.78051 | 232130.450 | 96.73 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.4023983 | 10.94981 | 88316.210 | 97.85 |
|
|||
|
| ^3B2u | 2 | 0.9835531 | 26.76384 | 215864.944 | 97.03 |
|
|||
|
| ^3B2u | 3 | 1.0185130 | 27.71515 | 223537.757 | 98.74 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 1.0312354 | 28.06134 | 226330.013 | 83.48 |
|
|||
|
| ^1B1g | 2 | 1.0370404 | 28.21930 | 227604.059 | 84.97 |
|
|||
|
| ^1B1g | 3 | 1.2772084 | 34.75461 | 280314.838 | 0.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 1.0195585 | 27.74360 | 223767.219 | 96.42 |
|
|||
|
| ^3B1g | 2 | 1.0363902 | 28.20161 | 227461.350 | 95.39 |
|
|||
|
| ^3B1g | 3 | 1.2772087 | 34.75462 | 280314.904 | 0.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.3214176 | 8.74622 | 70543.016 | 97.91 |
|
|||
|
| ^1B1u | 2 | 0.5014099 | 13.64406 | 110046.755 | 97.55 |
|
|||
|
| ^1B1u | 3 | 0.7347289 | 19.99299 | 161254.351 | 94.82 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.2088279 | 5.68250 | 45832.428 | 99.55 |
|
|||
|
| ^3B1u | 2 | 0.2549352 | 6.93714 | 55951.811 | 99.52 |
|
|||
|
| ^3B1u | 3 | 0.6264037 | 17.04531 | 137479.716 | 98.60 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.2826108 | 7.69023 | 62025.891 | 95.03 |
|
|||
|
| ^1B2g | 2 | 0.7194518 | 19.57728 | 157901.417 | 97.71 |
|
|||
|
| ^1B2g | 3 | 0.9259709 | 25.19695 | 203227.129 | 86.77 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.2383440 | 6.48567 | 52310.458 | 98.71 |
|
|||
|
| ^3B2g | 2 | 0.6644373 | 18.08026 | 145827.124 | 99.44 |
|
|||
|
| ^3B2g | 3 | 0.8968773 | 24.40527 | 196841.807 | 98.06 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.2826108 | 7.69023 | 62025.891 | 95.03 |
|
|||
|
| ^1B3g | 2 | 0.7194518 | 19.57728 | 157901.417 | 97.71 |
|
|||
|
| ^1B3g | 3 | 0.9259709 | 25.19695 | 203227.129 | 86.77 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.2383440 | 6.48567 | 52310.458 | 98.71 |
|
|||
|
| ^3B3g | 2 | 0.6644373 | 18.08026 | 145827.124 | 99.44 |
|
|||
|
| ^3B3g | 3 | 0.8968773 | 24.40527 | 196841.807 | 98.06 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.2969479 | 8.08036 | 65172.529 | 98.36 |
|
|||
|
| ^1Au | 2 | 0.3214172 | 8.74621 | 70542.927 | 97.91 |
|
|||
|
| ^1Au | 3 | 1.1751633 | 31.97782 | 257918.527 | 92.94 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.2549350 | 6.93713 | 55951.764 | 99.52 |
|
|||
|
| ^3Au | 2 | 0.2927069 | 7.96496 | 64241.734 | 99.35 |
|
|||
|
| ^3Au | 3 | 1.1644593 | 31.68655 | 255569.264 | 98.27 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -108.4011208222
|
|||
|
2 ^1Ag -108.2420816106
|
|||
|
3 ^1Ag -108.2243140382
|
|||
|
1 ^3Ag -108.4518474255
|
|||
|
2 ^3Ag -108.3047602695
|
|||
|
3 ^3Ag -108.2426400181
|
|||
|
1 ^1B3u -108.7577706823
|
|||
|
2 ^1B3u -108.2480818860
|
|||
|
3 ^1B3u -108.1978853617
|
|||
|
1 ^3B3u -108.8531513488
|
|||
|
2 ^3B3u -108.2719966486
|
|||
|
3 ^3B3u -108.2370371434
|
|||
|
1 ^1B2u -108.7577707653
|
|||
|
2 ^1B2u -108.2480819763
|
|||
|
3 ^1B2u -108.1978853405
|
|||
|
1 ^3B2u -108.8531512364
|
|||
|
2 ^3B2u -108.2719964419
|
|||
|
3 ^3B2u -108.2370365324
|
|||
|
1 ^1B1g -108.2243140778
|
|||
|
2 ^1B1g -108.2185090973
|
|||
|
3 ^1B1g -107.9783411131
|
|||
|
1 ^3B1g -108.2359910269
|
|||
|
2 ^3B1g -108.2191593242
|
|||
|
3 ^3B1g -107.9783408134
|
|||
|
1 ^1B1u -108.9341318690
|
|||
|
2 ^1B1u -108.7541395886
|
|||
|
3 ^1B1u -108.5208206116
|
|||
|
1 ^3B1u -109.0467215936
|
|||
|
2 ^3B1u -109.0006142911
|
|||
|
3 ^3B1u -108.6291458222
|
|||
|
1 ^1B2g -108.9729387473
|
|||
|
2 ^1B2g -108.5360977051
|
|||
|
3 ^1B2g -108.3295785623
|
|||
|
1 ^3B2g -109.0172055153
|
|||
|
2 ^3B2g -108.5911122311
|
|||
|
3 ^3B2g -108.3586722293
|
|||
|
1 ^1B3g -108.9729387473
|
|||
|
2 ^1B3g -108.5360977051
|
|||
|
3 ^1B3g -108.3295785623
|
|||
|
1 ^3B3g -109.0172055153
|
|||
|
2 ^3B3g -108.5911122311
|
|||
|
3 ^3B3g -108.3586722293
|
|||
|
1 ^1Au -108.9586016113
|
|||
|
2 ^1Au -108.9341322761
|
|||
|
3 ^1Au -108.0803862175
|
|||
|
1 ^3Au -109.0006145059
|
|||
|
2 ^3Au -108.9628426242
|
|||
|
3 ^3Au -108.0910902441
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.8677295498
|
|||
|
Total RSTAR energy: -109.2555495032
|
|||
|
Total CCSD energy: -109.2266646808
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.5172518 | 14.07514 | 113523.647 | 0.62 |
|
|||
|
| ^1Ag | 2 | 0.5854453 | 15.93078 | 128490.391 | 0.00 |
|
|||
|
| ^1Ag | 3 | 0.6656247 | 18.11257 | 146087.732 | 0.29 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.7192078 | 19.57064 | 157847.864 | 10.83 |
|
|||
|
| ^3Ag | 2 | 0.7949909 | 21.63280 | 174480.340 | 95.30 |
|
|||
|
| ^3Ag | 3 | 0.9466896 | 25.76073 | 207774.348 | 94.63 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.4652349 | 12.65969 | 102107.259 | 70.54 |
|
|||
|
| ^1B3u | 2 | 0.6450119 | 17.55167 | 141563.738 | 21.23 |
|
|||
|
| ^1B3u | 3 | 0.6961540 | 18.94331 | 152788.143 | 3.40 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.3930353 | 10.69503 | 86261.266 | 96.98 |
|
|||
|
| ^3B3u | 2 | 0.5543950 | 15.08585 | 121675.631 | 1.69 |
|
|||
|
| ^3B3u | 3 | 0.6181279 | 16.82012 | 135663.399 | 7.30 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.4652349 | 12.65969 | 102107.259 | 70.54 |
|
|||
|
| ^1B2u | 2 | 0.6450119 | 17.55167 | 141563.738 | 21.23 |
|
|||
|
| ^1B2u | 3 | 0.6961540 | 18.94331 | 152788.143 | 3.40 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.3930352 | 10.69503 | 86261.265 | 96.98 |
|
|||
|
| ^3B2u | 2 | 0.5543950 | 15.08585 | 121675.629 | 1.69 |
|
|||
|
| ^3B2u | 3 | 0.6181279 | 16.82012 | 135663.402 | 7.30 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.5854448 | 15.93076 | 128490.277 | 0.00 |
|
|||
|
| ^1B1g | 2 | 0.6656245 | 18.11256 | 146087.688 | 0.15 |
|
|||
|
| ^1B1g | 3 | 0.6708130 | 18.25375 | 147226.441 | 0.99 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.5167155 | 14.06054 | 113405.934 | 0.17 |
|
|||
|
| ^3B1g | 2 | 0.5758251 | 15.66900 | 126378.999 | 0.63 |
|
|||
|
| ^3B1g | 3 | 0.6476933 | 17.62463 | 142152.251 | 0.11 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.2970694 | 8.08367 | 65199.205 | 96.45 |
|
|||
|
| ^1B1u | 2 | 0.5003819 | 13.61608 | 109821.136 | 96.85 |
|
|||
|
| ^1B1u | 3 | 0.7459730 | 20.29896 | 163722.154 | 93.20 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.1736215 | 4.72448 | 38105.510 | 99.50 |
|
|||
|
| ^3B1u | 2 | 0.2302351 | 6.26502 | 50530.771 | 99.45 |
|
|||
|
| ^3B1u | 3 | 0.6153798 | 16.74534 | 135060.255 | 97.96 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.2776444 | 7.55509 | 60935.893 | 94.18 |
|
|||
|
| ^1B2g | 2 | 0.6884349 | 18.73327 | 151093.995 | 92.50 |
|
|||
|
| ^1B2g | 3 | 0.7773712 | 21.15335 | 170613.245 | 44.65 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.2292655 | 6.23863 | 50317.952 | 98.77 |
|
|||
|
| ^3B2g | 2 | 0.6366932 | 17.32530 | 139738.006 | 98.74 |
|
|||
|
| ^3B2g | 3 | 0.7451366 | 20.27620 | 163538.574 | 31.74 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.2776444 | 7.55509 | 60935.893 | 94.18 |
|
|||
|
| ^1B3g | 2 | 0.6884349 | 18.73327 | 151093.995 | 92.50 |
|
|||
|
| ^1B3g | 3 | 0.7773712 | 21.15335 | 170613.245 | 44.65 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.2292655 | 6.23863 | 50317.952 | 98.77 |
|
|||
|
| ^3B3g | 2 | 0.6366932 | 17.32530 | 139738.006 | 98.74 |
|
|||
|
| ^3B3g | 3 | 0.7451366 | 20.27620 | 163538.574 | 31.74 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.2780910 | 7.56724 | 61033.929 | 97.76 |
|
|||
|
| ^1Au | 2 | 0.2970692 | 8.08366 | 65199.159 | 96.45 |
|
|||
|
| ^1Au | 3 | 0.9648419 | 26.25468 | 211758.326 | 0.05 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.2302356 | 6.26503 | 50530.879 | 99.45 |
|
|||
|
| ^3Au | 2 | 0.2654912 | 7.22438 | 58268.585 | 99.06 |
|
|||
|
| ^3Au | 3 | 0.7814758 | 21.26504 | 171514.119 | 1.41 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -108.7094128806
|
|||
|
2 ^1Ag -108.6412193794
|
|||
|
3 ^1Ag -108.5610399910
|
|||
|
1 ^3Ag -108.5074568851
|
|||
|
2 ^3Ag -108.4316737500
|
|||
|
3 ^3Ag -108.2799750835
|
|||
|
1 ^1B3u -108.7614297720
|
|||
|
2 ^1B3u -108.5816528251
|
|||
|
3 ^1B3u -108.5305106704
|
|||
|
1 ^3B3u -108.8336294305
|
|||
|
2 ^3B3u -108.6722697071
|
|||
|
3 ^3B3u -108.6085367497
|
|||
|
1 ^1B2u -108.7614297720
|
|||
|
2 ^1B2u -108.5816528254
|
|||
|
3 ^1B2u -108.5305106706
|
|||
|
1 ^3B2u -108.8336294327
|
|||
|
2 ^3B2u -108.6722697181
|
|||
|
3 ^3B2u -108.6085367355
|
|||
|
1 ^1B1g -108.6412198980
|
|||
|
2 ^1B1g -108.5610401935
|
|||
|
3 ^1B1g -108.5558516515
|
|||
|
1 ^3B1g -108.7099492224
|
|||
|
2 ^3B1g -108.6508395866
|
|||
|
3 ^3B1g -108.5789713640
|
|||
|
1 ^1B1u -108.9295952423
|
|||
|
2 ^1B1u -108.7262827611
|
|||
|
3 ^1B1u -108.4806916498
|
|||
|
1 ^3B1u -109.0530432016
|
|||
|
2 ^3B1u -108.9964295472
|
|||
|
3 ^3B1u -108.6112848740
|
|||
|
1 ^1B2g -108.9490203188
|
|||
|
2 ^1B2g -108.5382297797
|
|||
|
3 ^1B2g -108.4492935294
|
|||
|
1 ^3B2g -108.9973992198
|
|||
|
2 ^3B2g -108.5899714698
|
|||
|
3 ^3B2g -108.4815281048
|
|||
|
1 ^1B3g -108.9490203188
|
|||
|
2 ^1B3g -108.5382297797
|
|||
|
3 ^1B3g -108.4492935294
|
|||
|
1 ^3B3g -108.9973992198
|
|||
|
2 ^3B3g -108.5899714698
|
|||
|
3 ^3B3g -108.4815281048
|
|||
|
1 ^1Au -108.9485736368
|
|||
|
2 ^1Au -108.9295954514
|
|||
|
3 ^1Au -108.2618227454
|
|||
|
1 ^3Au -108.9964290521
|
|||
|
2 ^3Au -108.9611734686
|
|||
|
3 ^3Au -108.4451888489
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.8677295498
|
|||
|
Total RSTAR energy: -109.2266646808
|
|||
|
Total CC3 energy: -109.2468442147
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.4538567 | 12.35007 | 99610.029 | 0.45 |
|
|||
|
| ^1Ag | 2 | 0.5286705 | 14.38586 | 116029.771 | 0.00 |
|
|||
|
| ^1Ag | 3 | 0.5750787 | 15.64869 | 126215.175 | 0.25 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.4565938 | 12.42455 | 100210.754 | 0.14 |
|
|||
|
| ^3Ag | 2 | 0.6369923 | 17.33344 | 139803.650 | 3.72 |
|
|||
|
| ^3Ag | 3 | 0.6401075 | 17.41821 | 140487.357 | 4.78 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.4381604 | 11.92295 | 96165.087 | 49.68 |
|
|||
|
| ^1B3u | 2 | 0.5723281 | 15.57384 | 125611.490 | 38.96 |
|
|||
|
| ^1B3u | 3 | 0.6118950 | 16.65051 | 134295.437 | 7.10 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.3882498 | 10.56482 | 85210.991 | 94.53 |
|
|||
|
| ^3B3u | 2 | 0.4718580 | 12.83991 | 103560.854 | 2.20 |
|
|||
|
| ^3B3u | 3 | 0.5246756 | 14.27715 | 115152.983 | 20.07 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.4381604 | 11.92295 | 96165.086 | 49.68 |
|
|||
|
| ^1B2u | 2 | 0.5573365 | 15.16590 | 122321.212 | 0.04 |
|
|||
|
| ^1B2u | 3 | 0.5723276 | 15.57383 | 125611.388 | 38.96 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.3882498 | 10.56482 | 85210.991 | 94.53 |
|
|||
|
| ^3B2u | 2 | 0.4718580 | 12.83991 | 103560.854 | 2.20 |
|
|||
|
| ^3B2u | 3 | 0.5246756 | 14.27715 | 115152.984 | 20.07 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.5286710 | 14.38587 | 116029.881 | 0.00 |
|
|||
|
| ^1B1g | 2 | 0.5750777 | 15.64866 | 126214.957 | 0.13 |
|
|||
|
| ^1B1g | 3 | 0.5986938 | 16.29129 | 131398.095 | 0.06 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.4565948 | 12.42458 | 100210.978 | 0.14 |
|
|||
|
| ^3B1g | 2 | 0.5079602 | 13.82230 | 111484.374 | 0.40 |
|
|||
|
| ^3B1g | 3 | 0.5546459 | 15.09268 | 121730.712 | 0.13 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.2870636 | 7.81140 | 63003.185 | 96.34 |
|
|||
|
| ^1B1u | 2 | 0.4542441 | 12.36061 | 99695.050 | 96.87 |
|
|||
|
| ^1B1u | 3 | 0.7253648 | 19.73818 | 159199.162 | 90.75 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.1742989 | 4.74291 | 38254.177 | 99.48 |
|
|||
|
| ^3B1u | 2 | 0.2264736 | 6.16266 | 49705.220 | 99.45 |
|
|||
|
| ^3B1u | 3 | 0.6078066 | 16.53926 | 133398.130 | 96.48 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.2739156 | 7.45362 | 60117.530 | 93.08 |
|
|||
|
| ^1B2g | 2 | 0.6684178 | 18.18857 | 146700.753 | 80.43 |
|
|||
|
| ^1B2g | 3 | 0.7153996 | 19.46701 | 157012.072 | 41.35 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.2264567 | 6.16220 | 49701.490 | 98.59 |
|
|||
|
| ^3B2g | 2 | 0.6238715 | 16.97641 | 136923.958 | 97.41 |
|
|||
|
| ^3B2g | 3 | 0.6619059 | 18.01137 | 145271.542 | 19.08 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.2739156 | 7.45362 | 60117.530 | 93.08 |
|
|||
|
| ^1B3g | 2 | 0.6684178 | 18.18857 | 146700.753 | 80.43 |
|
|||
|
| ^1B3g | 3 | 0.7153996 | 19.46701 | 157012.072 | 41.35 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.2264567 | 6.16220 | 49701.490 | 98.59 |
|
|||
|
| ^3B3g | 2 | 0.6238715 | 16.97641 | 136923.958 | 97.41 |
|
|||
|
| ^3B3g | 3 | 0.6619059 | 18.01137 | 145271.542 | 19.08 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.2699673 | 7.34618 | 59250.971 | 97.90 |
|
|||
|
| ^1Au | 2 | 0.2870625 | 7.81137 | 63002.935 | 96.34 |
|
|||
|
| ^1Au | 3 | 0.8511441 | 23.16081 | 186804.531 | 0.06 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.2264714 | 6.16260 | 49704.724 | 99.45 |
|
|||
|
| ^3Au | 2 | 0.2569824 | 6.99285 | 56401.112 | 98.96 |
|
|||
|
| ^3Au | 3 | 0.6942864 | 18.89249 | 152378.254 | 1.09 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -108.7929875236
|
|||
|
2 ^1Ag -108.7181736720
|
|||
|
3 ^1Ag -108.6717655569
|
|||
|
1 ^3Ag -108.7902504200
|
|||
|
2 ^3Ag -108.6098519077
|
|||
|
3 ^3Ag -108.6067367131
|
|||
|
1 ^1B3u -108.8086838357
|
|||
|
2 ^1B3u -108.6745161496
|
|||
|
3 ^1B3u -108.6349491735
|
|||
|
1 ^3B3u -108.8585943698
|
|||
|
2 ^3B3u -108.7749862409
|
|||
|
3 ^3B3u -108.7221686125
|
|||
|
1 ^1B2u -108.8086838406
|
|||
|
2 ^1B2u -108.6895077595
|
|||
|
3 ^1B2u -108.6745166139
|
|||
|
1 ^3B2u -108.8585943694
|
|||
|
2 ^3B2u -108.7749862411
|
|||
|
3 ^3B2u -108.7221686100
|
|||
|
1 ^1B1g -108.7181731720
|
|||
|
2 ^1B1g -108.6717665530
|
|||
|
3 ^1B1g -108.6481504351
|
|||
|
1 ^3B1g -108.7902493976
|
|||
|
2 ^3B1g -108.7388840261
|
|||
|
3 ^3B1g -108.6921982733
|
|||
|
1 ^1B1u -108.9597805801
|
|||
|
2 ^1B1u -108.7926001406
|
|||
|
3 ^1B1u -108.5214794534
|
|||
|
1 ^3B1u -109.0725453572
|
|||
|
2 ^3B1u -109.0203705672
|
|||
|
3 ^3B1u -108.6390376068
|
|||
|
1 ^1B2g -108.9729285903
|
|||
|
2 ^1B2g -108.5784263966
|
|||
|
3 ^1B2g -108.5314445712
|
|||
|
1 ^3B2g -109.0203875612
|
|||
|
2 ^3B2g -108.6229727512
|
|||
|
3 ^3B2g -108.5849383594
|
|||
|
1 ^1B3g -108.9729285903
|
|||
|
2 ^1B3g -108.5784263966
|
|||
|
3 ^1B3g -108.5314445712
|
|||
|
1 ^3B3g -109.0203875612
|
|||
|
2 ^3B3g -108.6229727512
|
|||
|
3 ^3B3g -108.5849383594
|
|||
|
1 ^1Au -108.9768769227
|
|||
|
2 ^1Au -108.9597817167
|
|||
|
3 ^1Au -108.3957001355
|
|||
|
1 ^3Au -109.0203728279
|
|||
|
2 ^3Au -108.9898618378
|
|||
|
3 ^3Au -108.5525577988
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 1855.391 382.379
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 08:32:23 2019
|
|||
|
Host name : nazare020.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 30 minutes 56 seconds
|
|||
|
Total wall time used in DALTON: 6 minutes 22 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 08:32:23 2019
|
|||
|
Host name : nazare020.cluster
|