10032 lines
481 KiB
Plaintext
10032 lines
481 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) : Thu Jan 16 08:12:56 2020
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Host name : nazare094.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/HCl/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
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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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CO/Scan
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Dalton Run w/o symmetry
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AtomTypes=2 Charge=0 Cartesian
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Charge=1.0 Atoms=1
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H 0.0000000 0.0000000000 0.000
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Charge=17.0 Atoms=1
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Cl 0.00000000 0.0000000000 1.200
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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: CO/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: 1.00000
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Number of symmetry independent centers: 1
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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 = 1 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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Atomic type no. 2
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--------------------
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Nuclear charge: 17.00000
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Number of symmetry independent centers: 1
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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 = 17 :
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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: C(oo,v)
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Symmetry Independent Centres
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----------------------------
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17 : 0.00000000 0.00000000 0.03361594 Isotope 1
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1 : 0.00000000 0.00000000 -1.16638406 Isotope 1
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The following elements were found: X Y
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|
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SYMGRP: Point group information
|
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-------------------------------
|
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@ Full point group is: C(oo,v)
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@ Represented as: C2v
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
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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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|
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* Group multiplication table
|
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|
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| E C2z Oxz Oyz
|
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-----+--------------------
|
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E | E C2z Oxz Oyz
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C2z | C2z E Oyz Oxz
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Oxz | Oxz Oyz E C2z
|
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Oyz | Oyz Oxz C2z E
|
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* Character table
|
|||
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|
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| E C2z Oxz Oyz
|
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-----+--------------------
|
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A1 | 1 1 1 1
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B1 | 1 -1 1 -1
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B2 | 1 -1 -1 1
|
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A2 | 1 1 -1 -1
|
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|
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* Direct product table
|
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|
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| A1 B1 B2 A2
|
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-----+--------------------
|
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A1 | A1 B1 B2 A2
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B1 | B1 A1 A2 B2
|
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B2 | B2 A2 A1 B1
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A2 | A2 B2 B1 A1
|
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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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|
H 1.007825
|
|||
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Cl 34.968853
|
|||
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|
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Total mass: 35.976678 amu
|
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Natural abundance: 75.759 %
|
|||
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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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--------------------
|
|||
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|
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Number of atom types : 2
|
|||
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Total number of atoms: 2
|
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|
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Basis set used is "cc-pVDZ" from the basis set library.
|
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|
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label atoms charge prim cont basis
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----------------------------------------------------------------------
|
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H 1 1.0000 7 5 [4s1p|2s1p]
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Cl 1 17.0000 42 19 [12s8p1d|4s3p1d]
|
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|
----------------------------------------------------------------------
|
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|
total: 2 18.0000 49 24
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----------------------------------------------------------------------
|
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|
Cartesian basis used.
|
|||
|
(Note that d, f, ... atomic GTOs are not all normalized.)
|
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|
|||
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Threshold for neglecting AO integrals: 1.00D-12
|
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|
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|
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|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.1663840558
|
|||
|
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0336159442
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 2 2 2 0
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 H z 3
|
|||
|
2 Cl z 6
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
3 H x 1
|
|||
|
4 Cl x 4
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
5 H y 2
|
|||
|
6 Cl y 5
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
H Cl
|
|||
|
------ ------
|
|||
|
H : 0.000000
|
|||
|
Cl : 0.635013 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
|
|||
|
between atoms 2 and 1, "Cl " and "H ".
|
|||
|
|
|||
|
Min HX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
|
|||
|
|
|||
|
@ WARNING: Number of short HX and YX bond lengths: 1 0
|
|||
|
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
|||
|
@ WARNING: but "Angstrom" was not specified in .mol file
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: Cl H 0.635013
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 0.395012 0.000000 1.000000 0.000000
|
|||
|
IC 0.395012 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 1279401.88 MHz ( 42.676253 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 14.166666666667 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 13 5 5 1
|
|||
|
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 H s 1
|
|||
|
2 H s 2
|
|||
|
3 H pz 5
|
|||
|
4 Cl s 6
|
|||
|
5 Cl s 7
|
|||
|
6 Cl s 8
|
|||
|
7 Cl s 9
|
|||
|
8 Cl pz 12
|
|||
|
9 Cl pz 15
|
|||
|
10 Cl pz 18
|
|||
|
11 Cl dxx 19
|
|||
|
12 Cl dyy 22
|
|||
|
13 Cl dzz 24
|
|||
|
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
14 H px 3
|
|||
|
15 Cl px 10
|
|||
|
16 Cl px 13
|
|||
|
17 Cl px 16
|
|||
|
18 Cl dxz 21
|
|||
|
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
19 H py 4
|
|||
|
20 Cl py 11
|
|||
|
21 Cl py 14
|
|||
|
22 Cl py 17
|
|||
|
23 Cl dyz 23
|
|||
|
|
|||
|
|
|||
|
Symmetry A2 ( 4)
|
|||
|
|
|||
|
24 Cl dxy 20
|
|||
|
|
|||
|
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
|||
|
|
|||
|
Symmetries of magnetic field: B2 (3) B1 (2) A2 (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
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
au Debye C m (/(10**-30)
|
|||
|
|
|||
|
z -0.59491300 -1.51211793 -5.04388250
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 10804 ( 23.9% )
|
|||
|
HERMIT - Megabytes written: 0.131
|
|||
|
|
|||
|
Total CPU time used in HERMIT: 0.06 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
|
|||
|
NCCEXCI for triplet: 3 3 3 3
|
|||
|
|
|||
|
*** Output from Huckel module :
|
|||
|
|
|||
|
Using EWMO model: T
|
|||
|
Using EHT model: F
|
|||
|
Number of Huckel orbitals each symmetry: 9 3 3 1
|
|||
|
|
|||
|
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
|||
|
which normally is better than Extended Huckel Theory.
|
|||
|
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 1
|
|||
|
-104.885553 -10.730503 -8.078089 -2.659900 -0.624623
|
|||
|
-0.240388 -0.222224 -0.027407 -0.007460
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 2
|
|||
|
-8.072200 -0.506400 -0.055556
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 3
|
|||
|
-8.072200 -0.506400 -0.055556
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 4
|
|||
|
-0.055556
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 16 08:12:56 2020
|
|||
|
Host name : nazare094.cluster
|
|||
|
|
|||
|
Title lines from ".mol" input file:
|
|||
|
CO/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 EWMO " input option
|
|||
|
|
|||
|
Wave function specification
|
|||
|
============================
|
|||
|
|
|||
|
For the specification of the Coupled Cluster: see later.
|
|||
|
|
|||
|
@ Wave function type --- CC ---
|
|||
|
@ Number of closed shell electrons 18
|
|||
|
@ Number of electrons in active shells 0
|
|||
|
@ Total charge of the molecule 0
|
|||
|
|
|||
|
@ Spin multiplicity and 2 M_S 1 0
|
|||
|
@ Total number of symmetries 4 (point group: C2v)
|
|||
|
@ Reference state symmetry 1 (irrep name : A1 )
|
|||
|
|
|||
|
Orbital specifications
|
|||
|
======================
|
|||
|
@ Abelian symmetry species All | 1 2 3 4
|
|||
|
@ | A1 B1 B2 A2
|
|||
|
--- | --- --- --- ---
|
|||
|
@ Total number of orbitals 24 | 13 5 5 1
|
|||
|
@ Number of basis functions 24 | 13 5 5 1
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 9 | 5 2 2 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 18 electrons.
|
|||
|
|
|||
|
Iter Total energy Error norm Delta(E) SCF occupation
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
|
|||
|
Calculating AOSUPINT
|
|||
|
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
|||
|
Threshold for discarding integrals : 1.00D-12 )
|
|||
|
@ 1 -458.606267587 2.47D+00 -4.59D+02 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.997435
|
|||
|
@ MULPOP H 0.20; Cl -0.20;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -458.947254819 4.30D-01 -3.41D-01 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.990302
|
|||
|
@ MULPOP H -0.78; Cl 0.78;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -458.962810128 1.13D-01 -1.56D-02 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.991482
|
|||
|
@ MULPOP H -0.79; Cl 0.79;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -458.964193091 1.89D-02 -1.38D-03 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.991322
|
|||
|
@ MULPOP H -0.79; Cl 0.79;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -458.964243439 2.47D-03 -5.03D-05 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.991300
|
|||
|
@ MULPOP H -0.79; Cl 0.79;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -458.964244265 4.04D-04 -8.26D-07 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.991306
|
|||
|
@ MULPOP H -0.79; Cl 0.79;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -458.964244283 9.50D-05 -1.76D-08 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.991305
|
|||
|
@ MULPOP H -0.79; Cl 0.79;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -458.964244284 1.44D-05 -1.06D-09 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.991305
|
|||
|
@ MULPOP H -0.79; Cl 0.79;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -458.964244284 4.43D-07 -2.71D-11 5 2 2 0
|
|||
|
|
|||
|
@ *** DIIS converged in 9 iterations !
|
|||
|
@ Converged SCF energy, gradient: -458.964244283990 4.43D-07
|
|||
|
- total time used in SIRFCK : 0.00 seconds
|
|||
|
|
|||
|
|
|||
|
*** SCF orbital energy analysis ***
|
|||
|
|
|||
|
Number of electrons : 18
|
|||
|
Orbital occupations : 5 2 2 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 A1 -104.82292000 -10.61704305 -8.10869942 -1.31893900 -0.70565494
|
|||
|
0.21340511 0.49515825 0.79372691 0.96345338 1.17687102
|
|||
|
2.04026713 3.41088801 5.68521164
|
|||
|
|
|||
|
2 B1 -8.05910912 -0.49600220 0.71591245 0.89808730 2.19431303
|
|||
|
|
|||
|
|
|||
|
3 B2 -8.05910912 -0.49600220 0.71591245 0.89808730 2.19431303
|
|||
|
|
|||
|
|
|||
|
4 A2 0.96345338
|
|||
|
|
|||
|
E(LUMO) : 0.21340511 au (symmetry 1)
|
|||
|
- E(HOMO) : -0.49600220 au (symmetry 3)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.70940731 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.024 0.006
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -458.964244283990
|
|||
|
@ Nuclear repulsion: 14.166666666667
|
|||
|
@ Electronic energy: -473.130910950657
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000443149
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 16 08:12:56 2020
|
|||
|
Host name : nazare094.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 16Jan20 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (A1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 H :s -0.0004 -0.0449 -0.0887 1.1989 0.9638 0.2620 1.4208
|
|||
|
2 H :s 0.0001 0.0183 0.0441 -0.5279 -0.4439 -3.0410 0.5133
|
|||
|
3 H :pz -0.0001 -0.0098 -0.0178 0.1464 0.0895 0.0169 -0.1100
|
|||
|
4 Cl :s 1.0000 0.0023 0.0046 -0.0371 -0.0239 -0.0474 0.0199
|
|||
|
5 Cl :s 0.0003 -0.9863 0.0585 -0.2604 -0.1674 -0.2842 0.1195
|
|||
|
6 Cl :s 0.0009 0.0145 0.0481 0.4344 -0.7148 -0.1541 0.0568
|
|||
|
7 Cl :s 0.0002 -0.0060 -0.0197 -0.1193 -0.1638 2.6295 -1.6959
|
|||
|
8 Cl :pz -0.0001 0.0235 0.9892 0.1177 0.0842 0.0205 -0.0239
|
|||
|
9 Cl :pz -0.0001 -0.0145 -0.0313 -0.0629 -0.6460 -0.0394 -0.4034
|
|||
|
10 Cl :pz -0.0000 0.0029 0.0093 0.0964 0.1198 -0.6976 1.7819
|
|||
|
11 Cl :dxx -0.0003 0.0023 -0.0004 0.0033 -0.0097 -0.0636 -0.0930
|
|||
|
12 Cl :dyy -0.0003 0.0023 -0.0004 0.0033 -0.0097 -0.0636 -0.0930
|
|||
|
13 Cl :dzz -0.0002 0.0041 0.0030 0.0159 0.0313 -0.0303 0.1439
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13
|
|||
|
1 H :s -0.6699 -0.0000 -0.5330 -1.3110 0.4548 13.5555
|
|||
|
2 H :s -0.3695 0.0000 -2.7812 0.0959 1.6174 -6.9176
|
|||
|
3 H :pz -0.1020 -0.0000 -0.2895 1.5446 0.1979 2.6447
|
|||
|
4 Cl :s -0.0847 0.0000 -0.2016 -0.2348 0.0483 -0.7560
|
|||
|
5 Cl :s -0.5291 0.0000 -1.3247 -1.5709 -0.3565 -5.1474
|
|||
|
6 Cl :s -1.2309 0.0000 -3.0776 -2.9930 -3.2449 -10.0925
|
|||
|
7 Cl :s 2.8779 -0.0000 7.1721 3.2628 -3.0912 4.8032
|
|||
|
8 Cl :pz -0.1854 -0.0000 0.0080 0.1165 0.0277 1.7106
|
|||
|
9 Cl :pz -1.4519 -0.0000 0.4835 -0.3034 -0.0556 6.6831
|
|||
|
10 Cl :pz 1.0679 0.0000 -1.7261 -0.6738 0.8196 -2.9462
|
|||
|
11 Cl :dxx -0.0056 -0.5000 -0.3672 -0.1390 1.2354 0.4994
|
|||
|
12 Cl :dyy -0.0056 0.5000 -0.3672 -0.1390 1.2354 0.4994
|
|||
|
13 Cl :dzz -0.4344 -0.0000 0.0196 0.7727 1.1561 -0.8941
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5
|
|||
|
1 H :px 0.0008 0.0417 0.1779 -0.1727 2.0999
|
|||
|
2 Cl :px 0.9999 -0.0054 0.1497 0.0809 -0.4297
|
|||
|
3 Cl :px -0.0014 0.9780 1.5684 0.6205 -1.9590
|
|||
|
4 Cl :px -0.0004 -0.0037 -1.9432 -0.5472 0.8538
|
|||
|
5 Cl :dxz -0.0009 -0.0212 -0.1169 0.8590 1.4168
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5
|
|||
|
1 H :py 0.0008 0.0417 0.1779 -0.1727 2.0999
|
|||
|
2 Cl :py 0.9999 -0.0054 0.1497 0.0809 -0.4297
|
|||
|
3 Cl :py -0.0014 0.9780 1.5684 0.6205 -1.9590
|
|||
|
4 Cl :py -0.0004 -0.0037 -1.9432 -0.5472 0.8538
|
|||
|
5 Cl :dyz -0.0009 -0.0212 -0.1169 0.8590 1.4168
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1
|
|||
|
1 Cl :dxy 1.0000
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.05 seconds
|
|||
|
Total wall time used in SIRIUS : 0.01 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 16 08:12:56 2020
|
|||
|
Host name : nazare094.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
NOTE: 1 warnings have been issued.
|
|||
|
Check output, result, and error files for "WARNING".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 52
|
|||
|
Number of t2 amplitudes : 2653
|
|||
|
Total number of amplitudes in ccsd : 2705
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -459.1168311444931192
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -459.1168302476109488
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -459.1171770960436334
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -459.1171865968410657
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -459.1171826382164340
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -459.1171827701959387
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -459.1171828344673713
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -459.1171828269763182
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -459.117182826976
|
|||
|
Final 2-norm of the CC vector function: 7.30407783D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -458.9642442840
|
|||
|
|
|||
|
Total MP2 energy: -459.1168311445
|
|||
|
|
|||
|
Total CC2 energy: -459.1171828270
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 2705
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 33
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 34
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 44
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6175924557 16.8055455973
|
|||
|
2 0.8255205861 22.4635578418
|
|||
|
3 0.8464535555 23.0331729134
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -458.499590371275247
|
|||
|
@@ 1 2 -458.291662240870664
|
|||
|
@@ 1 3 -458.270729271521304
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8055 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0073 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9927 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6934
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.981912 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.067878 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.048910 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | 0.053105 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.048910 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | 0.053105 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9895
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196985
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034599
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.4636 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8491 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.1509 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7448
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 34 | | 0.896091 |
|
|||
|
| 2 2 | 1 2 | 44 | | -0.252132 |
|
|||
|
| 3 3 | 1 2 | 50 | | -0.252136 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.054262 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.031579 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.031579 |
|
|||
|
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | 0.031307 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | 0.029354 |
|
|||
|
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | -0.029354 |
|
|||
|
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | 0.031307 |
|
|||
|
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | -0.029354 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.029355 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9698
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197837
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029332
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0332 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7702 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.2298 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9619
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 44 | | 0.700081 |
|
|||
|
| 3 3 | 1 2 | 50 | | -0.700076 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | 0.024679 |
|
|||
|
| 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | -0.024679 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9907
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198766
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022179
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 5358
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 33
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 34
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 44
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6030839722 16.4107496785
|
|||
|
2 0.7336136755 19.9626435852
|
|||
|
3 0.7803322344 21.2339202411
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -458.514098854774204
|
|||
|
@@ 1 2 -458.383569151495237
|
|||
|
@@ 1 3 -458.336850592598182
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4107 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1255 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2127 % / 0.6618 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6463
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.982280 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.030353 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.019998 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.024103 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.025905 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.019998 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.024103 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.025905 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199124
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018703
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.9626 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6694 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0833 % / 0.2474 %
|
|||
|
|
|||
|
||T1||/||T2|| : 17.3624
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 34 | | 0.793006 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.399233 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.399234 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.011676 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.013301 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.013301 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9737
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199669
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.011500
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.2339 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6096 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0998 % / 0.2906 %
|
|||
|
|
|||
|
||T1||/||T2|| : 15.9724
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 34 | | -0.551795 |
|
|||
|
| 1 1 | 3 5 | 35 | | 0.200598 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.563406 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.563429 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 4 4 | 26 25 | (-) 350 | 0.003239 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.004858 |
|
|||
|
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.003528 |
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.007943 |
|
|||
|
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.006545 |
|
|||
|
| 1 1 1 1 | 5 2 5 4 | 37 26 | (+) 692 | -0.003669 |
|
|||
|
| 1 1 1 1 | 8 2 5 4 | 40 26 | (-) 806 | -0.003107 |
|
|||
|
| 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | 0.002995 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.002997 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.008132 |
|
|||
|
| 1 1 1 1 | 5 3 5 5 | 37 35 | (-) 701 | -0.003438 |
|
|||
|
| 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.003606 |
|
|||
|
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.004572 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.002836 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.007122 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.007399 |
|
|||
|
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | 0.003597 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.003926 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.004130 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.004913 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.002980 |
|
|||
|
| 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.006503 |
|
|||
|
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.008807 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.004679 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.009480 |
|
|||
|
| 2 1 2 1 | 3 2 2 5 | 46 34 | (+) 1069 | 0.002975 |
|
|||
|
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | 0.003139 |
|
|||
|
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | -0.005551 |
|
|||
|
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | 0.004338 |
|
|||
|
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | -0.005271 |
|
|||
|
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | 0.002775 |
|
|||
|
| 2 1 2 1 | 1 5 2 5 | 44 37 | (-) 983 | 0.002577 |
|
|||
|
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | 0.005657 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004145 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.003990 |
|
|||
|
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.004571 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.002836 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.007122 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.007399 |
|
|||
|
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | -0.003597 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.003926 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.004129 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.004913 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.002980 |
|
|||
|
| 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.006503 |
|
|||
|
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.008807 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.004678 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.009480 |
|
|||
|
| 3 1 3 1 | 3 2 2 5 | 52 34 | (+) 1360 | 0.002976 |
|
|||
|
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | 0.003138 |
|
|||
|
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | -0.005551 |
|
|||
|
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | 0.004338 |
|
|||
|
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | 0.005271 |
|
|||
|
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | -0.002775 |
|
|||
|
| 3 1 3 1 | 1 5 2 5 | 50 37 | (-) 1262 | 0.002577 |
|
|||
|
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | 0.005657 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004146 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.003990 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | 0.008232 |
|
|||
|
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | 0.002960 |
|
|||
|
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | 0.002960 |
|
|||
|
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | -0.004902 |
|
|||
|
| 2 2 1 1 | 2 1 5 4 | 14 10 | (+) 1479 | -0.003020 |
|
|||
|
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | -0.005801 |
|
|||
|
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | 0.002886 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | 0.007911 |
|
|||
|
| 2 2 1 1 | 3 2 5 5 | 15 14 | (-) 1497 | 0.002562 |
|
|||
|
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.005771 |
|
|||
|
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | 0.003408 |
|
|||
|
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.008951 |
|
|||
|
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | -0.003539 |
|
|||
|
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.003736 |
|
|||
|
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.005277 |
|
|||
|
| 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | -0.003858 |
|
|||
|
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | 0.008498 |
|
|||
|
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.004807 |
|
|||
|
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.008587 |
|
|||
|
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | 0.003890 |
|
|||
|
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | -0.004127 |
|
|||
|
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | 0.003597 |
|
|||
|
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.008951 |
|
|||
|
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | -0.005271 |
|
|||
|
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | -0.008498 |
|
|||
|
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | 0.002775 |
|
|||
|
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | 0.004127 |
|
|||
|
| 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | 0.003530 |
|
|||
|
| 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | 0.004264 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.007005 |
|
|||
|
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | 0.003203 |
|
|||
|
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.004264 |
|
|||
|
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.007004 |
|
|||
|
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | 0.007783 |
|
|||
|
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | 0.003203 |
|
|||
|
| 3 3 1 1 | 2 1 5 4 | 14 10 | (+) 2040 | -0.003022 |
|
|||
|
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | -0.005803 |
|
|||
|
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | 0.002887 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | 0.007911 |
|
|||
|
| 3 3 1 1 | 3 2 5 5 | 15 14 | (-) 2058 | 0.002562 |
|
|||
|
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | 0.003598 |
|
|||
|
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.008953 |
|
|||
|
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | -0.005271 |
|
|||
|
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | -0.008498 |
|
|||
|
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | 0.002775 |
|
|||
|
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | 0.004127 |
|
|||
|
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.005771 |
|
|||
|
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | 0.003408 |
|
|||
|
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.008954 |
|
|||
|
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | -0.003540 |
|
|||
|
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.003736 |
|
|||
|
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.005277 |
|
|||
|
| 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | -0.003858 |
|
|||
|
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | -0.008498 |
|
|||
|
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.004807 |
|
|||
|
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.008587 |
|
|||
|
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | 0.003891 |
|
|||
|
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | 0.004127 |
|
|||
|
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.004265 |
|
|||
|
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.007004 |
|
|||
|
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | -0.003203 |
|
|||
|
| 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | 0.003520 |
|
|||
|
| 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | -0.004265 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.007004 |
|
|||
|
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | -0.003203 |
|
|||
|
| 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | 0.002995 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199609
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002499
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 24
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 26
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4296018965 11.6900622627
|
|||
|
2 0.6450216593 17.5519321959
|
|||
|
3 0.8892866748 24.1987213809
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -458.687580930488764
|
|||
|
@@ 2 2 -458.472161167640593
|
|||
|
@@ 2 3 -458.227896152173287
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6901 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0293 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.9707 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0529
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.987751 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.032337 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.062002 |
|
|||
|
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | 0.030760 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.048236 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9919
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198019
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028076
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.5519 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5646 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.4354 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2866
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 25 | | 0.978513 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.029663 |
|
|||
|
| 2 1 1 1 | 2 8 4 5 | 11 40 | 1298 | 0.024136 |
|
|||
|
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.035572 |
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.034330 |
|
|||
|
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.027565 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.027565 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198559
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023962
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1987 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0707 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.9293 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1297
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 2 | 26 | | 0.972810 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.032830 |
|
|||
|
| 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.041933 |
|
|||
|
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.030915 |
|
|||
|
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | -0.028898 |
|
|||
|
| 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | -0.028144 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198061
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027780
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4587
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 24
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 26
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4149186909 11.2905119138
|
|||
|
2 0.5924592212 16.1216354960
|
|||
|
3 0.8555983779 23.2820161903
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -458.702264136081737
|
|||
|
@@ 2 2 -458.524723605804695
|
|||
|
@@ 2 3 -458.261584449082250
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2905 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3974 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1670 % / 0.4357 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.8427
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.992050 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.015937 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.025542 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.019106 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.023848 |
|
|||
|
| 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | -0.017672 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199396
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015526
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1216 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6719 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0699 % / 0.2581 %
|
|||
|
|
|||
|
||T1||/||T2|| : 17.4304
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 25 | | 0.971055 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.015776 |
|
|||
|
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.013221 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.013221 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9714
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199672
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.011455
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2820 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5035 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1155 % / 0.3810 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.1566
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 2 | 26 | | 0.958549 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.017618 |
|
|||
|
| 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.014468 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9588
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199503
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014093
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 26
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 27
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 28
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4296018965 11.6900622627
|
|||
|
2 0.6450216593 17.5519321959
|
|||
|
3 0.8892866748 24.1987213809
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -458.687580930488764
|
|||
|
@@ 3 2 -458.472161167640593
|
|||
|
@@ 3 3 -458.227896152173344
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6901 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0293 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.9707 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0529
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.987751 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.032337 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.048236 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.062002 |
|
|||
|
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | 0.030760 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9919
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198019
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028076
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.5519 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5646 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.4354 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2866
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 27 | | 0.978513 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.027565 |
|
|||
|
| 3 2 1 2 | 1 3 4 1 | 10 43 | 1396 | 0.024136 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.029663 |
|
|||
|
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.035572 |
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.034330 |
|
|||
|
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.027565 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198559
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023962
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1987 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0707 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.9293 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1297
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 2 | 28 | | 0.972810 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.030915 |
|
|||
|
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | -0.028898 |
|
|||
|
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.032830 |
|
|||
|
| 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | -0.041933 |
|
|||
|
| 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | -0.028144 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198061
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027780
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4587
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 26
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 27
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 28
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4149186909 11.2905119138
|
|||
|
2 0.5924592212 16.1216354960
|
|||
|
3 0.8555983779 23.2820161903
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -458.702264136081794
|
|||
|
@@ 3 2 -458.524723605804695
|
|||
|
@@ 3 3 -458.261584449082250
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2905 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3974 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1670 % / 0.4357 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.8427
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.992050 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.015937 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.023848 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.025542 |
|
|||
|
| 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | -0.017672 |
|
|||
|
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.019106 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199396
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015526
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1216 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6719 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0699 % / 0.2581 %
|
|||
|
|
|||
|
||T1||/||T2|| : 17.4304
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 27 | | 0.971055 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.013221 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.015776 |
|
|||
|
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.013221 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9714
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199672
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.011455
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2820 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5035 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1155 % / 0.3810 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.1566
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 2 | 28 | | 0.958549 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.017618 |
|
|||
|
| 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | 0.014468 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9588
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199503
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014093
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1990
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 15
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 9
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 16
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8459966638 23.0207402580
|
|||
|
2 0.8464535763 23.0331734809
|
|||
|
3 0.9530469924 25.9337278807
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -458.271186163214281
|
|||
|
@@ 4 2 -458.270729250664772
|
|||
|
@@ 4 3 -458.164135834562103
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0207 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6424 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.3576 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5240
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | -0.697728 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.697773 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.024626 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.024626 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.024625 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.024625 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9880
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198638
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023303
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0332 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6052 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.3948 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4080
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.699406 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.699581 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.024661 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.024655 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9898
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198600
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023620
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.9337 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6552 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.3448 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5651
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 16 | | 0.698090 |
|
|||
|
| 3 2 | 2 2 | 10 | | -0.698099 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.025513 |
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.025513 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.025513 |
|
|||
|
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.025513 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9886
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198651
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023193
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3963
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 15
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 9
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 16
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8088166521 22.0090206768
|
|||
|
2 0.8481444726 23.0791851090
|
|||
|
3 0.9100669557 24.7641815885
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -458.308366174835726
|
|||
|
@@ 4 2 -458.269038354393956
|
|||
|
@@ 4 3 -458.207115871271014
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0090 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6451 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0862 % / 0.2687 %
|
|||
|
|
|||
|
||T1||/||T2|| : 16.7573
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.699866 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.699867 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | 0.002881 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | 0.008069 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | -0.002881 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.002970 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | 0.004755 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | 0.002970 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.008037 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.004755 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.008069 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | 0.008037 |
|
|||
|
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.002555 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.006750 |
|
|||
|
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.004378 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.006723 |
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.004816 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.005190 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.011700 |
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.002588 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.004156 |
|
|||
|
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.003411 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.006760 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | -0.005115 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.007765 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.005504 |
|
|||
|
| 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.002566 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.002877 |
|
|||
|
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003089 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.004367 |
|
|||
|
| 1 2 3 1 | 8 2 2 5 | 33 14 | (+) 462 | 0.002515 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.005190 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.011700 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.002588 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | -0.005114 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.007765 |
|
|||
|
| 3 1 1 2 | 2 2 5 1 | 14 17 | (+) 542 | 0.002515 |
|
|||
|
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.002555 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.005504 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.006750 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.004156 |
|
|||
|
| 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.002566 |
|
|||
|
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.004378 |
|
|||
|
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.003411 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.002877 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.006723 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.006760 |
|
|||
|
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003089 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.004816 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.004367 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.005979 |
|
|||
|
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | 0.002756 |
|
|||
|
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.004071 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | 0.004383 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.005187 |
|
|||
|
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.002976 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.008590 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.005979 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.005188 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.006134 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.002901 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.002975 |
|
|||
|
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.002756 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.011898 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.008591 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.006134 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | 0.006082 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.008274 |
|
|||
|
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.004071 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.002901 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | -0.008471 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | 0.008274 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | -0.004383 |
|
|||
|
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003670 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.005202 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.006897 |
|
|||
|
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | -0.002714 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.007908 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | -0.003074 |
|
|||
|
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | 0.002385 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.002765 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | 0.003000 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.003543 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.005605 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.004756 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.005532 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | -0.004462 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | -0.003284 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004346 |
|
|||
|
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.005734 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.004384 |
|
|||
|
| 3 1 2 1 | 2 2 2 5 | 10 34 | (-) 1660 | -0.002480 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003887 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003289 |
|
|||
|
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.004952 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003887 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003289 |
|
|||
|
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003670 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.005202 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.006897 |
|
|||
|
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | -0.002714 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | -0.004462 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | -0.003284 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.003543 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.005605 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.004756 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.005532 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | -0.007908 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | -0.003074 |
|
|||
|
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | 0.002385 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.004952 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.002765 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | 0.004384 |
|
|||
|
| 3 3 2 3 | 2 3 2 2 | 10 52 | (-) 1966 | -0.002479 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004346 |
|
|||
|
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.005734 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | 0.003000 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9914
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199645
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002383
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0792 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5890 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0854 % / 0.3256 %
|
|||
|
|
|||
|
||T1||/||T2|| : 15.5659
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.701312 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.701311 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | 0.010415 |
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.004107 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.008051 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | -0.004107 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.003116 |
|
|||
|
| 3 2 1 1 | 1 1 4 5 | 10 13 | (+) 406 | 0.003762 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.005326 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.003116 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.008057 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.005326 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.008051 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | 0.008057 |
|
|||
|
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | 0.002653 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | -0.006975 |
|
|||
|
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.004453 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.006946 |
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.004961 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005378 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.006946 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | 0.004339 |
|
|||
|
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.003494 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.006942 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.006942 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | -0.005688 |
|
|||
|
| 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | 0.002649 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.003046 |
|
|||
|
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003082 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.004455 |
|
|||
|
| 1 2 3 1 | 8 2 2 5 | 33 14 | (-) 462 | 0.003082 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.005377 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.006946 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.006942 |
|
|||
|
| 3 1 1 2 | 2 2 5 1 | 14 17 | (-) 542 | 0.003082 |
|
|||
|
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.002653 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.005689 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.006975 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.004339 |
|
|||
|
| 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.002649 |
|
|||
|
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.004453 |
|
|||
|
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.003494 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.003046 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.006946 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.006942 |
|
|||
|
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003082 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.004961 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.004455 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.006151 |
|
|||
|
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.003178 |
|
|||
|
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004902 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004311 |
|
|||
|
| 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | -0.008935 |
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.008860 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.006866 |
|
|||
|
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.006511 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.006151 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.006151 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.010873 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.006867 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | 0.005745 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | 0.006188 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.006511 |
|
|||
|
| 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | -0.004092 |
|
|||
|
| 1 1 3 2 | 1 5 2 2 | 26 28 | (-) 917 | -0.003758 |
|
|||
|
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | 0.003178 |
|
|||
|
| 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | -0.004502 |
|
|||
|
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.003178 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.006151 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | -0.003178 |
|
|||
|
| 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | 0.008935 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.004311 |
|
|||
|
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.004902 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | (+) 982 | -0.005938 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.005745 |
|
|||
|
| 1 1 3 2 | 1 7 2 2 | 26 30 | (+) 983 | 0.004106 |
|
|||
|
| 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | -0.004502 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | 0.004311 |
|
|||
|
| 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | 0.003064 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | -0.004311 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | -0.007005 |
|
|||
|
| 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | 0.005657 |
|
|||
|
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003787 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.005378 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.007006 |
|
|||
|
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | 0.002740 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.011063 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.002809 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | 0.002793 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003184 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | 0.003649 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.005728 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.004837 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.005657 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.004020 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004247 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | 0.004478 |
|
|||
|
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | -0.005851 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003065 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006093 |
|
|||
|
| 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | 0.002879 |
|
|||
|
| 3 1 2 1 | 2 2 2 5 | 10 34 | (-) 1660 | 0.002639 |
|
|||
|
| 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | 0.007005 |
|
|||
|
| 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | -0.005657 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | -0.003979 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | -0.003441 |
|
|||
|
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005043 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003979 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003441 |
|
|||
|
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003787 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.005377 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.007005 |
|
|||
|
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | -0.002740 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | -0.004020 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | -0.004247 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.003649 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.005728 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.004837 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.005657 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | -0.011063 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | -0.002809 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005043 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.002793 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | -0.003065 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | 0.006093 |
|
|||
|
| 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | -0.002879 |
|
|||
|
| 3 3 2 3 | 2 3 2 2 | 10 52 | (-) 1966 | -0.002639 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004478 |
|
|||
|
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.005852 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | 0.003184 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9937
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199589
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002564
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.7642 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.7238 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0567 % / 0.2195 %
|
|||
|
|
|||
|
||T1||/||T2|| : 19.0026
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 16 | | 0.695431 |
|
|||
|
| 3 2 | 2 2 | 10 | | 0.695427 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.011972 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.011972 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9836
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199724
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.010510
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 52
|
|||
|
Number of t2 amplitudes : 2653
|
|||
|
Total number of amplitudes in ccsd : 2705
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -459.1171828269763182
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -459.1286700963573821
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -459.1309023049919915
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -459.1309665224222272
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -459.1309615941067932
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -459.1309603949085840
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -459.1309611030540054
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -459.1309610477564433
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -459.1309610461194666
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -459.130961046119
|
|||
|
Final 2-norm of the CC vector function: 5.29721095D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -458.9642442840
|
|||
|
|
|||
|
Total RSTAR energy: -459.1171828270
|
|||
|
|
|||
|
Total CCSD energy: -459.1309610461
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 2705
|
|||
|
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 0.6071517391 16.5214392451
|
|||
|
2 0.8148637046 22.1735693440
|
|||
|
3 0.8415076751 22.8985886614
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -458.523809307065676
|
|||
|
@@ 1 2 -458.316097341543582
|
|||
|
@@ 1 3 -458.289453371069271
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5214 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0771 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9229 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3947
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.972295 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.086253 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.052901 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | 0.069537 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.052901 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | 0.069537 |
|
|||
|
| 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | 0.045524 |
|
|||
|
| 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | 0.045524 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9860
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195015
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044375
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.1736 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7818 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2182 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7652
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 34 | | 0.888375 |
|
|||
|
| 2 2 | 1 2 | 44 | | -0.247095 |
|
|||
|
| 3 3 | 1 2 | 50 | | -0.247095 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.079929 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | 0.041744 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | 0.041744 |
|
|||
|
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | 0.047487 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | 0.045428 |
|
|||
|
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | -0.045428 |
|
|||
|
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | 0.047487 |
|
|||
|
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | -0.045428 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.045428 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9664
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195736
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041076
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8986 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6082 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.3918 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3883
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 44 | | 0.696595 |
|
|||
|
| 3 3 | 1 2 | 50 | | -0.696595 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 2 4 | 44 25 | 971 | 0.007608 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.006699 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.006232 |
|
|||
|
| 2 1 2 1 | 1 2 2 5 | 44 34 | 980 | 0.011861 |
|
|||
|
| 2 1 2 1 | 1 3 2 5 | 44 35 | 981 | 0.012020 |
|
|||
|
| 3 1 3 1 | 1 1 2 4 | 50 25 | 1250 | -0.007608 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.006699 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.006232 |
|
|||
|
| 3 1 3 1 | 1 2 2 5 | 50 34 | 1259 | -0.011861 |
|
|||
|
| 3 1 3 1 | 1 3 2 5 | 50 35 | 1260 | -0.012020 |
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 44 44 | 990 | 0.026751 |
|
|||
|
| 2 2 2 2 | 2 1 2 2 | 45 44 | 1034 | 0.016968 |
|
|||
|
| 2 2 2 2 | 2 2 2 2 | 45 45 | 1035 | -0.016015 |
|
|||
|
| 2 2 2 2 | 3 2 2 2 | 46 45 | 1080 | 0.006804 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 50 50 | 1275 | -0.026751 |
|
|||
|
| 3 3 3 3 | 2 1 2 2 | 51 50 | 1325 | -0.016968 |
|
|||
|
| 3 3 3 3 | 2 2 2 2 | 51 51 | 1326 | 0.016015 |
|
|||
|
| 3 3 3 3 | 3 2 2 2 | 52 51 | 1377 | -0.006804 |
|
|||
|
| 2 2 1 1 | 1 1 4 4 | 10 10 | 1433 | 0.011854 |
|
|||
|
| 2 2 1 1 | 2 1 4 4 | 11 10 | 1443 | -0.010484 |
|
|||
|
| 2 2 1 1 | 2 1 5 4 | 14 10 | 1479 | -0.018326 |
|
|||
|
| 2 2 1 1 | 1 2 5 4 | 13 11 | 1467 | -0.009251 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 14 13 | 1482 | 0.021707 |
|
|||
|
| 2 2 1 1 | 3 1 5 5 | 15 13 | 1496 | 0.006766 |
|
|||
|
| 1 2 2 1 | 2 1 2 4 | 25 10 | 1688 | -0.014004 |
|
|||
|
| 1 2 2 1 | 3 1 2 4 | 26 10 | 1713 | 0.007177 |
|
|||
|
| 1 2 2 1 | 4 1 2 4 | 27 10 | 1739 | -0.016439 |
|
|||
|
| 1 2 2 1 | 1 1 2 5 | 24 13 | 1667 | -0.007527 |
|
|||
|
| 1 2 2 1 | 2 1 2 5 | 25 13 | 1691 | 0.012277 |
|
|||
|
| 1 2 2 1 | 4 1 2 5 | 27 13 | 1742 | 0.017529 |
|
|||
|
| 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | 0.012049 |
|
|||
|
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.007940 |
|
|||
|
| 1 2 2 1 | 3 2 2 5 | 26 14 | 1717 | -0.007386 |
|
|||
|
| 1 2 2 1 | 4 2 2 5 | 27 14 | 1743 | -0.007832 |
|
|||
|
| 1 2 2 1 | 5 2 2 5 | 28 14 | 1770 | -0.009460 |
|
|||
|
| 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | 0.028813 |
|
|||
|
| 4 2 3 1 | 1 1 2 5 | 33 13 | 1919 | -0.020600 |
|
|||
|
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.017947 |
|
|||
|
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.026137 |
|
|||
|
| 1 1 2 2 | 3 1 2 2 | 26 24 | 1727 | -0.028714 |
|
|||
|
| 1 1 2 2 | 4 1 2 2 | 27 24 | 1753 | 0.028032 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.019168 |
|
|||
|
| 1 1 2 2 | 5 2 2 2 | 28 25 | 1781 | -0.016524 |
|
|||
|
| 1 1 2 2 | 5 3 2 2 | 28 26 | 1782 | 0.014108 |
|
|||
|
| 1 1 2 2 | 4 4 2 2 | 27 27 | 1756 | -0.013123 |
|
|||
|
| 1 1 2 2 | 5 4 2 2 | 28 27 | 1783 | -0.023359 |
|
|||
|
| 4 1 3 2 | 1 1 2 2 | 33 24 | 1930 | -0.013362 |
|
|||
|
| 4 1 3 2 | 1 3 2 2 | 33 26 | 1932 | 0.007063 |
|
|||
|
| 4 1 3 2 | 1 5 2 2 | 33 28 | 1934 | 0.008939 |
|
|||
|
| 4 4 3 3 | 1 1 2 2 | 33 33 | 1939 | 0.012914 |
|
|||
|
| 3 3 1 1 | 1 1 4 4 | 10 10 | 1994 | -0.011854 |
|
|||
|
| 3 3 1 1 | 2 1 4 4 | 11 10 | 2004 | 0.010484 |
|
|||
|
| 3 3 1 1 | 2 1 5 4 | 14 10 | 2040 | 0.018326 |
|
|||
|
| 3 3 1 1 | 1 2 5 4 | 13 11 | 2028 | 0.009251 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 14 13 | 2043 | -0.021707 |
|
|||
|
| 3 3 1 1 | 3 1 5 5 | 15 13 | 2057 | -0.006766 |
|
|||
|
| 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | -0.028813 |
|
|||
|
| 4 3 2 1 | 1 1 2 5 | 17 13 | 2088 | 0.020600 |
|
|||
|
| 1 3 3 1 | 2 1 2 4 | 27 10 | 2300 | 0.014004 |
|
|||
|
| 1 3 3 1 | 3 1 2 4 | 28 10 | 2327 | -0.007177 |
|
|||
|
| 1 3 3 1 | 4 1 2 4 | 29 10 | 2355 | -0.016439 |
|
|||
|
| 1 3 3 1 | 1 1 2 5 | 26 13 | 2277 | 0.007527 |
|
|||
|
| 1 3 3 1 | 2 1 2 5 | 27 13 | 2303 | -0.012277 |
|
|||
|
| 1 3 3 1 | 4 1 2 5 | 29 13 | 2358 | 0.017529 |
|
|||
|
| 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.012049 |
|
|||
|
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | 0.007940 |
|
|||
|
| 1 3 3 1 | 3 2 2 5 | 28 14 | 2331 | 0.007386 |
|
|||
|
| 1 3 3 1 | 4 2 2 5 | 29 14 | 2359 | -0.007832 |
|
|||
|
| 1 3 3 1 | 5 2 2 5 | 30 14 | 2388 | 0.009460 |
|
|||
|
| 4 4 2 2 | 1 1 2 2 | 17 17 | 2092 | -0.012914 |
|
|||
|
| 1 4 3 2 | 1 1 2 2 | 26 17 | 2281 | 0.013362 |
|
|||
|
| 1 4 3 2 | 3 1 2 2 | 28 17 | 2334 | -0.007063 |
|
|||
|
| 1 4 3 2 | 5 1 2 2 | 30 17 | 2391 | -0.008939 |
|
|||
|
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.017947 |
|
|||
|
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.026137 |
|
|||
|
| 1 1 3 3 | 3 1 2 2 | 28 26 | 2343 | 0.028714 |
|
|||
|
| 1 1 3 3 | 4 1 2 2 | 29 26 | 2371 | 0.028032 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.019168 |
|
|||
|
| 1 1 3 3 | 5 2 2 2 | 30 27 | 2401 | 0.016524 |
|
|||
|
| 1 1 3 3 | 5 3 2 2 | 30 28 | 2402 | -0.014108 |
|
|||
|
| 1 1 3 3 | 4 4 2 2 | 29 29 | 2374 | 0.013123 |
|
|||
|
| 1 1 3 3 | 5 4 2 2 | 30 29 | 2403 | -0.023359 |
|
|||
|
| 3 4 2 1 | 1 1 2 4 | 9 4 | 2540 | -0.020790 |
|
|||
|
| 3 4 2 1 | 1 1 2 5 | 9 5 | 2541 | 0.018331 |
|
|||
|
| 2 4 3 1 | 1 1 2 4 | 15 4 | 2609 | 0.020790 |
|
|||
|
| 2 4 3 1 | 1 1 2 5 | 15 5 | 2610 | -0.018331 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9963
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197594
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006186
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 5358
|
|||
|
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 0.5940010928 16.1635919581
|
|||
|
2 0.7294866627 19.8503418548
|
|||
|
3 0.7761056491 21.1189090042
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -458.536959953292524
|
|||
|
@@ 1 2 -458.401474383417110
|
|||
|
@@ 1 3 -458.354855397056440
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1636 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6665 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2190 % / 1.1145 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6019
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.981843 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.038456 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.027436 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.034517 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.027436 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.034517 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198662
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023095
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.8503 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3969 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1071 % / 0.4960 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.8382
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 34 | | 0.820674 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.369384 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.369383 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.018048 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.017321 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | 0.016311 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.017321 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | 0.016311 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | 0.015651 |
|
|||
|
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | -0.015651 |
|
|||
|
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | 0.015651 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | -0.015651 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9741
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199396
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015531
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.1189 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3708 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1142 % / 0.5149 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.5673
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 34 | | -0.508883 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.585098 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.585111 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.005813 |
|
|||
|
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.004955 |
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.010057 |
|
|||
|
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.008567 |
|
|||
|
| 1 1 1 1 | 8 2 5 4 | 40 26 | (-) 806 | -0.003518 |
|
|||
|
| 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | 0.004084 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.012726 |
|
|||
|
| 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.003349 |
|
|||
|
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005312 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003290 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.006719 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.007824 |
|
|||
|
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | 0.003750 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.003991 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.004696 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005272 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.004554 |
|
|||
|
| 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.004679 |
|
|||
|
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.011076 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006189 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.012970 |
|
|||
|
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | 0.003497 |
|
|||
|
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | -0.007674 |
|
|||
|
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | 0.006385 |
|
|||
|
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | -0.005130 |
|
|||
|
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | 0.003540 |
|
|||
|
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | 0.006104 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004051 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.003983 |
|
|||
|
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005312 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003290 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.006719 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.007824 |
|
|||
|
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | -0.003750 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.003991 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.004696 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005272 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.004554 |
|
|||
|
| 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.004678 |
|
|||
|
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.011076 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006189 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.012970 |
|
|||
|
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | 0.003497 |
|
|||
|
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | -0.007674 |
|
|||
|
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | 0.006385 |
|
|||
|
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | 0.005130 |
|
|||
|
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | -0.003540 |
|
|||
|
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | 0.006104 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004051 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.003983 |
|
|||
|
| 2 2 2 2 | 3 1 2 2 | 46 44 | (-) 1079 | -0.003257 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | 0.011408 |
|
|||
|
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | 0.003854 |
|
|||
|
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | 0.003854 |
|
|||
|
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | -0.005472 |
|
|||
|
| 3 3 3 3 | 3 1 2 2 | 52 50 | (-) 1376 | -0.003257 |
|
|||
|
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | -0.006769 |
|
|||
|
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | 0.004496 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | 0.010224 |
|
|||
|
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.007552 |
|
|||
|
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | 0.005294 |
|
|||
|
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.011423 |
|
|||
|
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | -0.004940 |
|
|||
|
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.005786 |
|
|||
|
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.007983 |
|
|||
|
| 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | -0.006666 |
|
|||
|
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | 0.011249 |
|
|||
|
| 1 2 2 1 | 5 1 2 5 | 28 13 | (-) 1769 | 0.003349 |
|
|||
|
| 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.003824 |
|
|||
|
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.007016 |
|
|||
|
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.013252 |
|
|||
|
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | 0.005412 |
|
|||
|
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | -0.004681 |
|
|||
|
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | 0.003750 |
|
|||
|
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.011423 |
|
|||
|
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | -0.005130 |
|
|||
|
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | -0.011249 |
|
|||
|
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | 0.003540 |
|
|||
|
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | 0.004681 |
|
|||
|
| 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | 0.005265 |
|
|||
|
| 1 1 2 2 | 3 1 2 2 | 26 24 | (-) 1727 | -0.003318 |
|
|||
|
| 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | 0.005621 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.010370 |
|
|||
|
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | 0.003941 |
|
|||
|
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.005621 |
|
|||
|
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.010370 |
|
|||
|
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | 0.009995 |
|
|||
|
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | 0.003941 |
|
|||
|
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | -0.006769 |
|
|||
|
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | 0.004496 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | 0.010224 |
|
|||
|
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | 0.003750 |
|
|||
|
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.011423 |
|
|||
|
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | -0.005130 |
|
|||
|
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | -0.011249 |
|
|||
|
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | 0.003540 |
|
|||
|
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | 0.004681 |
|
|||
|
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.007552 |
|
|||
|
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | 0.005294 |
|
|||
|
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.011423 |
|
|||
|
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | -0.004940 |
|
|||
|
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.005786 |
|
|||
|
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.007983 |
|
|||
|
| 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | -0.006666 |
|
|||
|
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | -0.011249 |
|
|||
|
| 1 3 3 1 | 5 1 2 5 | 30 13 | (-) 2387 | 0.003349 |
|
|||
|
| 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.003824 |
|
|||
|
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.007016 |
|
|||
|
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.013252 |
|
|||
|
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | 0.005412 |
|
|||
|
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | 0.004681 |
|
|||
|
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.005621 |
|
|||
|
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.010370 |
|
|||
|
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | -0.003941 |
|
|||
|
| 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | 0.005265 |
|
|||
|
| 1 1 3 3 | 3 1 2 2 | 28 26 | (-) 2343 | -0.003318 |
|
|||
|
| 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | -0.005621 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.010370 |
|
|||
|
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | -0.003941 |
|
|||
|
| 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | 0.004084 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9744
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199370
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003173
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
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 0.4263883624 11.6026175508
|
|||
|
2 0.6414755834 17.4554385615
|
|||
|
3 0.8802712801 23.9534000127
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -458.704572683761853
|
|||
|
@@ 2 2 -458.489485462710263
|
|||
|
@@ 2 3 -458.250689765985044
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6026 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1636 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8364 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8529
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.983302 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.077008 |
|
|||
|
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | 0.036113 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.053731 |
|
|||
|
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.034371 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197143
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033683
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4554 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5363 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4637 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2920
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 25 | | 0.974088 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.042411 |
|
|||
|
| 1 1 2 1 | 2 6 1 3 | 17 22 | 710 | 0.032243 |
|
|||
|
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.049308 |
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.048891 |
|
|||
|
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.032404 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.032404 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9791
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197521
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031392
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.9534 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2724 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7276 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0820
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 2 | 26 | | 0.964575 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.048886 |
|
|||
|
| 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.062876 |
|
|||
|
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.043646 |
|
|||
|
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | -0.042774 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9698
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196237
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038614
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4587
|
|||
|
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 0.4123695533 11.2211463526
|
|||
|
2 0.5903471310 16.0641625983
|
|||
|
3 0.8479629998 23.0742469837
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -458.718591492771623
|
|||
|
@@ 2 2 -458.540613915139431
|
|||
|
@@ 2 3 -458.282998046308307
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2211 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2104 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1669 % / 0.6227 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.2090
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.991085 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.030908 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.018885 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.027705 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9921
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199209
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017772
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0642 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4889 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0722 % / 0.4389 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.9520
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 25 | | 0.970986 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.020984 |
|
|||
|
| 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | 0.015335 |
|
|||
|
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.016696 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.016696 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9716
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199488
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014298
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0742 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0945 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1315 % / 0.7740 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4613
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 2 | 26 | | 0.958650 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.019533 |
|
|||
|
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.027895 |
|
|||
|
| 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.025076 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9596
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199092
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019031
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
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 0.4263883624 11.6026175508
|
|||
|
2 0.6414755834 17.4554385615
|
|||
|
3 0.8802712801 23.9534000127
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -458.704572683761853
|
|||
|
@@ 3 2 -458.489485462710263
|
|||
|
@@ 3 3 -458.250689765985044
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6026 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1636 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8364 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8529
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.983302 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.034371 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.053731 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.077008 |
|
|||
|
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | 0.036113 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197143
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033683
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4554 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5363 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4637 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2920
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 27 | | 0.974088 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 2 1 | 1 6 2 3 | 17 22 | 710 | 0.032243 |
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.032404 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.042411 |
|
|||
|
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.049308 |
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.048891 |
|
|||
|
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.032404 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9791
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197521
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031392
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.9534 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2724 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7276 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0820
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 2 | 28 | | 0.964575 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.043646 |
|
|||
|
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | -0.042774 |
|
|||
|
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.048886 |
|
|||
|
| 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | -0.062876 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9698
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196237
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038614
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4587
|
|||
|
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 0.4123695533 11.2211463526
|
|||
|
2 0.5903471310 16.0641625983
|
|||
|
3 0.8479629998 23.0742469837
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -458.718591492771623
|
|||
|
@@ 3 2 -458.540613915139431
|
|||
|
@@ 3 3 -458.282998046308307
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2211 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2104 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1669 % / 0.6227 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.2090
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.991085 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.027705 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.030908 |
|
|||
|
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.018885 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9921
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199209
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017772
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0642 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4889 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0722 % / 0.4389 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.9520
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 27 | | 0.970986 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | 0.015335 |
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.016696 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.020984 |
|
|||
|
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.016696 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9716
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199488
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014298
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0742 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0945 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1315 % / 0.7740 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4613
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 2 | 28 | | 0.958650 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.019533 |
|
|||
|
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.027895 |
|
|||
|
| 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | 0.025076 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9596
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199092
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019031
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1990
|
|||
|
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 0.8401889554 22.8627044737
|
|||
|
2 0.8415076251 22.8985873032
|
|||
|
3 0.9471059210 25.7720631034
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -458.290772090743815
|
|||
|
@@ 4 2 -458.289453420983648
|
|||
|
@@ 4 3 -458.183855125134926
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8627 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3396 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6604 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0489
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | -0.694055 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.694054 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | -0.007524 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | -0.019522 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | 0.007524 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | 0.009557 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | -0.009557 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | 0.023772 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | 0.007077 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | 0.019522 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.023772 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.007077 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.014730 |
|
|||
|
| 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | 0.008255 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.029913 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.029913 |
|
|||
|
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.006593 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.012692 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.021684 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.021684 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014054 |
|
|||
|
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.008505 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | -0.007023 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.010534 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.029913 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.021684 |
|
|||
|
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.006593 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014054 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.014730 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.012692 |
|
|||
|
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.008505 |
|
|||
|
| 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | -0.008255 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | 0.007023 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.029913 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.021684 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.010534 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.029074 |
|
|||
|
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.018980 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.024152 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.014481 |
|
|||
|
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | 0.007589 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.029074 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.029074 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.014481 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.018980 |
|
|||
|
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.018980 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | -0.007589 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.029074 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.018980 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.024152 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.024152 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.024152 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | 0.021197 |
|
|||
|
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.019180 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | -0.021197 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.023068 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.011543 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007041 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.013169 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.012466 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.011062 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.019180 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.023068 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | 0.007795 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.006909 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | 0.008178 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.013169 |
|
|||
|
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | -0.021197 |
|
|||
|
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.019180 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.021197 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.023068 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | -0.007795 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.012466 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.011062 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.019180 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.023068 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.011543 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007041 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | -0.008178 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.013169 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.006909 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.013169 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9940
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197322
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006524
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8986 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2433 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7567 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9393
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.695293 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.695291 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.035831 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197224
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033206
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.7721 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3976 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6024 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1177
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 16 | | 0.694801 |
|
|||
|
| 3 2 | 2 2 | 10 | | -0.694802 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.012843 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.012843 |
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 14 11 | 344 | 0.008973 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 11 14 | 440 | -0.008973 |
|
|||
|
| 1 2 3 1 | 8 2 1 4 | 25 11 | 355 | 0.015550 |
|
|||
|
| 1 2 3 1 | 1 2 2 4 | 26 11 | 356 | -0.014789 |
|
|||
|
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.031789 |
|
|||
|
| 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | 0.009034 |
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.031789 |
|
|||
|
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.011712 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.025245 |
|
|||
|
| 1 2 3 1 | 2 2 2 5 | 27 14 | 456 | -0.030367 |
|
|||
|
| 1 2 3 1 | 8 2 2 5 | 33 14 | 462 | 0.030367 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.031789 |
|
|||
|
| 3 1 1 2 | 2 2 5 1 | 14 17 | 542 | -0.030367 |
|
|||
|
| 3 1 1 2 | 2 4 4 2 | 11 27 | 869 | -0.015550 |
|
|||
|
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.011712 |
|
|||
|
| 3 1 1 2 | 2 5 4 2 | 11 28 | 902 | 0.014789 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.025245 |
|
|||
|
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.031789 |
|
|||
|
| 3 1 1 2 | 2 6 5 2 | 14 29 | 938 | -0.030367 |
|
|||
|
| 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | -0.009034 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.011752 |
|
|||
|
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.016782 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.007467 |
|
|||
|
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | -0.013635 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.011752 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.011752 |
|
|||
|
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.016782 |
|
|||
|
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.016782 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.011752 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.016782 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.007467 |
|
|||
|
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | -0.013635 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.007467 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.007467 |
|
|||
|
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | -0.013635 |
|
|||
|
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | 0.013635 |
|
|||
|
| 4 1 1 1 | 1 5 3 2 | 3 13 | 1296 | -0.022681 |
|
|||
|
| 4 1 1 1 | 1 8 4 2 | 4 16 | 1348 | 0.023716 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.010646 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.022548 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.012860 |
|
|||
|
| 4 1 1 1 | 1 6 2 4 | 2 30 | 1584 | -0.011753 |
|
|||
|
| 4 1 1 1 | 1 6 3 4 | 3 30 | 1585 | 0.022681 |
|
|||
|
| 4 1 1 1 | 1 6 4 4 | 4 30 | 1586 | 0.006766 |
|
|||
|
| 4 1 1 1 | 1 7 2 4 | 2 31 | 1601 | -0.006952 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.008849 |
|
|||
|
| 4 1 1 1 | 1 7 4 4 | 4 31 | 1603 | 0.014842 |
|
|||
|
| 4 1 1 1 | 1 2 4 5 | 4 34 | 1654 | 0.011813 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | -0.009338 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.007870 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.010646 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | 0.009250 |
|
|||
|
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | -0.008972 |
|
|||
|
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.021218 |
|
|||
|
| 3 1 2 1 | 3 6 2 4 | 11 30 | 1593 | -0.023716 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.008849 |
|
|||
|
| 3 1 2 1 | 2 7 2 4 | 10 31 | 1609 | 0.006492 |
|
|||
|
| 3 1 2 1 | 2 1 2 5 | 10 33 | 1643 | -0.012291 |
|
|||
|
| 3 1 2 1 | 3 1 2 5 | 11 33 | 1644 | 0.013156 |
|
|||
|
| 3 1 2 1 | 2 2 2 5 | 10 34 | 1660 | 0.020164 |
|
|||
|
| 2 1 3 1 | 3 4 1 2 | 14 12 | 1290 | 0.022681 |
|
|||
|
| 2 1 3 1 | 1 7 2 2 | 15 15 | 1342 | -0.023716 |
|
|||
|
| 2 1 3 1 | 2 1 1 5 | 13 33 | 1646 | -0.007498 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.010646 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | -0.009250 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | 0.009338 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.007870 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.010646 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.022548 |
|
|||
|
| 4 3 1 3 | 1 3 2 2 | 2 52 | 1958 | 0.007498 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.012860 |
|
|||
|
| 3 3 2 3 | 3 2 1 1 | 8 48 | 1896 | 0.011753 |
|
|||
|
| 3 3 2 3 | 1 2 2 1 | 9 48 | 1897 | 0.022681 |
|
|||
|
| 3 3 2 3 | 2 2 2 1 | 10 48 | 1898 | -0.006766 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.008849 |
|
|||
|
| 3 3 2 3 | 2 3 2 1 | 10 49 | 1915 | -0.006492 |
|
|||
|
| 3 3 2 3 | 2 3 2 2 | 10 52 | 1966 | -0.020164 |
|
|||
|
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.008972 |
|
|||
|
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.021219 |
|
|||
|
| 2 3 3 3 | 3 2 2 1 | 17 48 | 1905 | -0.023716 |
|
|||
|
| 2 3 3 3 | 3 3 1 1 | 14 49 | 1919 | 0.006952 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.008849 |
|
|||
|
| 2 3 3 3 | 2 3 2 1 | 16 49 | 1921 | -0.014842 |
|
|||
|
| 2 3 3 3 | 2 2 2 2 | 16 51 | 1955 | 0.012291 |
|
|||
|
| 2 3 3 3 | 3 2 2 2 | 17 51 | 1956 | -0.013156 |
|
|||
|
| 2 3 3 3 | 2 3 2 2 | 16 52 | 1972 | -0.011813 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9949
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197380
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006453
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3963
|
|||
|
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 0.8053670053 21.9151510125
|
|||
|
2 0.8409760738 22.8841230557
|
|||
|
3 0.9064769840 24.6664934893
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -458.325594040772387
|
|||
|
@@ 4 2 -458.289984972315153
|
|||
|
@@ 4 3 -458.224484062112651
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9152 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4055 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0926 % / 0.5019 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.9307
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.699614 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.699614 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | 0.003518 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | 0.009270 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | -0.003518 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.004625 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | 0.004513 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | 0.004625 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.011060 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | -0.003418 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.004513 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.009270 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | 0.011060 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | 0.003418 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008510 |
|
|||
|
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.006480 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007435 |
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.006281 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.005013 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014626 |
|
|||
|
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003215 |
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.003486 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006109 |
|
|||
|
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.005597 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.007932 |
|
|||
|
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003709 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | -0.004721 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.010839 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.006555 |
|
|||
|
| 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003502 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003650 |
|
|||
|
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003821 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.004907 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.005013 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014626 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.003486 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | -0.004721 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.010839 |
|
|||
|
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003215 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.006555 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008510 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006109 |
|
|||
|
| 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003502 |
|
|||
|
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.006480 |
|
|||
|
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.005597 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.003650 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007435 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.007932 |
|
|||
|
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003821 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.006281 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.004907 |
|
|||
|
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003709 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.007342 |
|
|||
|
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | 0.003244 |
|
|||
|
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.004591 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | 0.004721 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.007405 |
|
|||
|
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.004137 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.014164 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.007342 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.007404 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.009570 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.003397 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.004137 |
|
|||
|
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.003244 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.012999 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.014164 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.009570 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | 0.007176 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.011875 |
|
|||
|
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.004591 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.003397 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | -0.008788 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | 0.011875 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | -0.004721 |
|
|||
|
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003922 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004358 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.010770 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.012159 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | -0.003477 |
|
|||
|
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | 0.003716 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004198 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | 0.003457 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.006059 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.006253 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.006392 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.009595 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | -0.006042 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | -0.004800 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004356 |
|
|||
|
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006613 |
|
|||
|
| 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | 0.003115 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | -0.003985 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.006446 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.004095 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003154 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003925 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003134 |
|
|||
|
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005196 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.004095 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003154 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003925 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003134 |
|
|||
|
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003922 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004358 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.010770 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | -0.006042 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | -0.004800 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.006059 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.006253 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.006392 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.009595 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | -0.012159 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | -0.003477 |
|
|||
|
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | 0.003716 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005196 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004198 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | -0.003985 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | 0.006446 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004356 |
|
|||
|
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006613 |
|
|||
|
| 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | 0.003115 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | 0.003457 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9922
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199405
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003084
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8841 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1415 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1218 % / 0.7366 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7466
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.700893 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.700893 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.023357 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199140
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018531
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.6665 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4848 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0638 % / 0.4514 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.8964
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 16 | | 0.695970 |
|
|||
|
| 3 2 | 2 2 | 10 | | 0.695970 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.016342 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.016342 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199484
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014355
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 52
|
|||
|
Number of t2 amplitudes : 2653
|
|||
|
Total number of amplitudes in ccsd : 2705
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -459.1309610461194666
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -459.1330159014848391
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -459.1331410655162131
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -459.1331597961299167
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -459.1331595769797786
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -459.1331597152217228
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -459.1331597151799997
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -459.133159715180
|
|||
|
Final 2-norm of the CC vector function: 1.40368625D-06
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -458.9642442840
|
|||
|
|
|||
|
Total RSTAR energy: -459.1309610461
|
|||
|
|
|||
|
Total CC3 energy: -459.1331597152
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 2705
|
|||
|
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= 0.841508
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6063033890 16.4983544668
|
|||
|
2 0.8137740331 22.1439178753
|
|||
|
3 0.8392754439 22.8378465619
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -458.526856326145548
|
|||
|
@@ 1 2 -458.319385682060329
|
|||
|
@@ 1 3 -458.293884271281854
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4984 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4548 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5452 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1272
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.969093 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.091833 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.057839 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | 0.073952 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.057839 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | 0.073952 |
|
|||
|
| 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | 0.048246 |
|
|||
|
| 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | 0.048246 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9848
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194376
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047097
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.1439 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4374 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5626 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5735
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 34 | | 0.884673 |
|
|||
|
| 2 2 | 1 2 | 44 | | -0.250687 |
|
|||
|
| 3 3 | 1 2 | 50 | | -0.250687 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.083353 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | 0.043328 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | 0.043328 |
|
|||
|
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | 0.049312 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | 0.047129 |
|
|||
|
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | -0.047129 |
|
|||
|
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | 0.049312 |
|
|||
|
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | -0.047129 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.047129 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9658
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195384
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042721
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8378 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2728 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7272 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9723
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 44 | | 0.695342 |
|
|||
|
| 3 3 | 1 2 | 50 | | -0.695342 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 2 | 3 1 2 2 | 26 24 | 1727 | -0.034448 |
|
|||
|
| 1 1 3 3 | 3 1 2 2 | 28 26 | 2343 | 0.034448 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197254
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033028
|
|||
|
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= 0.839275
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.606304 16.498361
|
|||
|
2 0.813775 22.143944
|
|||
|
3 0.839277 22.837898
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -458.293882395023502
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4984 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4548 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5452 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1272
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.969093 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.091833 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.057839 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | 0.073952 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.057839 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | 0.073952 |
|
|||
|
| 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | 0.048246 |
|
|||
|
| 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | 0.048246 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9848
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194376
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047097
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.1439 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4374 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5626 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5735
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 34 | | 0.884673 |
|
|||
|
| 2 2 | 1 2 | 44 | | -0.250687 |
|
|||
|
| 3 3 | 1 2 | 50 | | -0.250687 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.083353 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | 0.043328 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | 0.043328 |
|
|||
|
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | 0.049312 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | 0.047129 |
|
|||
|
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | -0.047129 |
|
|||
|
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | 0.049312 |
|
|||
|
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | -0.047129 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.047129 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9658
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195384
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042721
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8379 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2728 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7272 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9723
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 44 | | 0.695342 |
|
|||
|
| 3 3 | 1 2 | 50 | | -0.695342 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 2 | 3 1 2 2 | 26 24 | 1727 | -0.034448 |
|
|||
|
| 1 1 3 3 | 3 1 2 2 | 28 26 | 2343 | 0.034448 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197254
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033028
|
|||
|
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= 0.813775
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.606317 16.498726
|
|||
|
2 0.813790 22.144347
|
|||
|
|
|||
|
Converged root to diff. -0.000015 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -458.319369901486198
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4987 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4603 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5397 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1293
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.969122 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.091784 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.057791 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | 0.073917 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.057791 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | 0.073917 |
|
|||
|
| 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | 0.048226 |
|
|||
|
| 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | 0.048226 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9848
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194381
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047073
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.1443 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4399 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5601 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5749
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 34 | | 0.884696 |
|
|||
|
| 2 2 | 1 2 | 44 | | -0.250676 |
|
|||
|
| 3 3 | 1 2 | 50 | | -0.250676 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.083330 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | 0.043315 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | 0.043315 |
|
|||
|
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | 0.049297 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | 0.047116 |
|
|||
|
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | -0.047116 |
|
|||
|
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | 0.049297 |
|
|||
|
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | -0.047116 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.047116 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9658
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195387
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042709
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.606317
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.606404 16.501093
|
|||
|
|
|||
|
Converged root to diff. -0.000087 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -458.526755682042051
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5011 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5026 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4974 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1461
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.969338 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.091444 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.057430 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | 0.073638 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.057430 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | 0.073638 |
|
|||
|
| 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | 0.048045 |
|
|||
|
| 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | 0.048045 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9849
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194425
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046893
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 5358
|
|||
|
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= 0.776106
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5934088562 16.1474763807
|
|||
|
2 0.7284563398 19.8223053415
|
|||
|
3 0.7749383491 21.0871451573
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -458.539750858940067
|
|||
|
@@ 1 2 -458.404703375414954
|
|||
|
@@ 1 3 -458.358221366046166
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1475 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4989 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2470 % / 1.2541 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1005
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.980921 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.041010 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.029874 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.036684 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.029874 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.036684 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9841
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198493
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024504
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.8223 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3641 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1123 % / 0.5236 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.5006
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 34 | | 0.815352 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.375263 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.375263 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.018635 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.017715 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | 0.016806 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.017715 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | 0.016806 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | 0.016029 |
|
|||
|
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | -0.016029 |
|
|||
|
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | 0.016029 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | -0.016029 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9742
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199363
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015948
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.0871 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3247 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1202 % / 0.5552 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.1276
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 34 | | -0.513820 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.582984 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.582990 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.006079 |
|
|||
|
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.005222 |
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.010423 |
|
|||
|
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.008858 |
|
|||
|
| 1 1 1 1 | 8 2 5 4 | 40 26 | (-) 806 | -0.003547 |
|
|||
|
| 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | 0.004182 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.013296 |
|
|||
|
| 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.003430 |
|
|||
|
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005454 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003434 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.006933 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.008098 |
|
|||
|
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | 0.003663 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.004499 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.005295 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005483 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.004786 |
|
|||
|
| 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.005206 |
|
|||
|
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.011574 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006504 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.013675 |
|
|||
|
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | 0.003524 |
|
|||
|
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | -0.008000 |
|
|||
|
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | 0.006663 |
|
|||
|
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | -0.005082 |
|
|||
|
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | 0.003602 |
|
|||
|
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | 0.006261 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004067 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.004103 |
|
|||
|
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005454 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003434 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.006933 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.008098 |
|
|||
|
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | -0.003663 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.004499 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.005295 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005483 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.004786 |
|
|||
|
| 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.005206 |
|
|||
|
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.011574 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006504 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.013675 |
|
|||
|
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | 0.003524 |
|
|||
|
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | -0.008000 |
|
|||
|
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | 0.006663 |
|
|||
|
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | 0.005082 |
|
|||
|
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | -0.003602 |
|
|||
|
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | 0.006261 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004067 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.004103 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | 0.011609 |
|
|||
|
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | 0.003919 |
|
|||
|
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | 0.003919 |
|
|||
|
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | -0.005710 |
|
|||
|
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | -0.006895 |
|
|||
|
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | 0.004639 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | 0.010488 |
|
|||
|
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.007702 |
|
|||
|
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | 0.005380 |
|
|||
|
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.011604 |
|
|||
|
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | -0.005070 |
|
|||
|
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.006049 |
|
|||
|
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.008502 |
|
|||
|
| 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | -0.006833 |
|
|||
|
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | 0.011470 |
|
|||
|
| 1 2 2 1 | 5 1 2 5 | 28 13 | (-) 1769 | 0.003440 |
|
|||
|
| 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.003797 |
|
|||
|
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.007695 |
|
|||
|
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.013842 |
|
|||
|
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | 0.005661 |
|
|||
|
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | -0.004715 |
|
|||
|
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | 0.003663 |
|
|||
|
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.011604 |
|
|||
|
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | -0.005082 |
|
|||
|
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | -0.011470 |
|
|||
|
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | 0.003602 |
|
|||
|
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | 0.004715 |
|
|||
|
| 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | 0.005898 |
|
|||
|
| 1 1 2 2 | 3 1 2 2 | 26 24 | (-) 1727 | -0.003578 |
|
|||
|
| 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | 0.006141 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.010853 |
|
|||
|
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | 0.004170 |
|
|||
|
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.006140 |
|
|||
|
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.010853 |
|
|||
|
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | 0.010169 |
|
|||
|
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | 0.004170 |
|
|||
|
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | -0.006895 |
|
|||
|
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | 0.004639 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | 0.010488 |
|
|||
|
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | 0.003663 |
|
|||
|
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.011604 |
|
|||
|
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | -0.005082 |
|
|||
|
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | -0.011470 |
|
|||
|
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | 0.003602 |
|
|||
|
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | 0.004715 |
|
|||
|
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.007702 |
|
|||
|
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | 0.005380 |
|
|||
|
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.011604 |
|
|||
|
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | -0.005070 |
|
|||
|
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.006049 |
|
|||
|
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.008502 |
|
|||
|
| 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | -0.006833 |
|
|||
|
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | -0.011470 |
|
|||
|
| 1 3 3 1 | 5 1 2 5 | 30 13 | (-) 2387 | 0.003440 |
|
|||
|
| 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.003797 |
|
|||
|
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.007695 |
|
|||
|
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.013843 |
|
|||
|
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | 0.005661 |
|
|||
|
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | 0.004715 |
|
|||
|
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.006141 |
|
|||
|
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.010853 |
|
|||
|
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | -0.004170 |
|
|||
|
| 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | 0.005898 |
|
|||
|
| 1 1 3 3 | 3 1 2 2 | 28 26 | (-) 2343 | -0.003578 |
|
|||
|
| 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | -0.006141 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.010853 |
|
|||
|
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | -0.004170 |
|
|||
|
| 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | 0.004182 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9746
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199324
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003287
|
|||
|
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= 0.774938
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.593408 16.147454
|
|||
|
2 0.728457 19.822315
|
|||
|
3 0.774939 21.087154
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -458.358221023855037
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1475 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4989 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2470 % / 1.2541 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1005
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.980921 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.041010 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.029874 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.036684 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.029874 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.036684 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9841
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198493
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024504
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.8223 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3641 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1123 % / 0.5236 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.5006
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 34 | | 0.815355 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.375260 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.375260 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.018635 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.017715 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | 0.016806 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.017715 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | 0.016806 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | 0.016029 |
|
|||
|
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | -0.016029 |
|
|||
|
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | 0.016029 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | -0.016029 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9742
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199363
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015948
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.0872 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3247 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1202 % / 0.5552 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.1276
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 34 | | -0.513818 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.582985 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.582992 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.006079 |
|
|||
|
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.005222 |
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.010423 |
|
|||
|
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.008858 |
|
|||
|
| 1 1 1 1 | 8 2 5 4 | 40 26 | (-) 806 | -0.003547 |
|
|||
|
| 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | 0.004182 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.013296 |
|
|||
|
| 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.003430 |
|
|||
|
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005454 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003434 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.006933 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.008098 |
|
|||
|
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | 0.003663 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.004499 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.005295 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005483 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.004786 |
|
|||
|
| 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.005206 |
|
|||
|
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.011574 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006504 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.013675 |
|
|||
|
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | 0.003524 |
|
|||
|
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | -0.008000 |
|
|||
|
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | 0.006663 |
|
|||
|
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | -0.005082 |
|
|||
|
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | 0.003602 |
|
|||
|
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | 0.006261 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004067 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.004103 |
|
|||
|
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005454 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003434 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.006933 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.008098 |
|
|||
|
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | -0.003663 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.004499 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.005295 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005483 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.004786 |
|
|||
|
| 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.005206 |
|
|||
|
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.011574 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006504 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.013675 |
|
|||
|
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | 0.003524 |
|
|||
|
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | -0.008000 |
|
|||
|
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | 0.006663 |
|
|||
|
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | 0.005082 |
|
|||
|
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | -0.003602 |
|
|||
|
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | 0.006261 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004067 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.004103 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | 0.011609 |
|
|||
|
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | 0.003919 |
|
|||
|
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | 0.003919 |
|
|||
|
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | -0.005710 |
|
|||
|
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | -0.006895 |
|
|||
|
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | 0.004639 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | 0.010488 |
|
|||
|
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.007702 |
|
|||
|
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | 0.005380 |
|
|||
|
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.011604 |
|
|||
|
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | -0.005070 |
|
|||
|
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.006049 |
|
|||
|
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.008502 |
|
|||
|
| 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | -0.006833 |
|
|||
|
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | 0.011470 |
|
|||
|
| 1 2 2 1 | 5 1 2 5 | 28 13 | (-) 1769 | 0.003440 |
|
|||
|
| 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.003797 |
|
|||
|
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.007695 |
|
|||
|
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.013842 |
|
|||
|
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | 0.005661 |
|
|||
|
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | -0.004715 |
|
|||
|
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | 0.003663 |
|
|||
|
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.011604 |
|
|||
|
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | -0.005082 |
|
|||
|
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | -0.011470 |
|
|||
|
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | 0.003602 |
|
|||
|
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | 0.004715 |
|
|||
|
| 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | 0.005898 |
|
|||
|
| 1 1 2 2 | 3 1 2 2 | 26 24 | (-) 1727 | -0.003578 |
|
|||
|
| 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | 0.006140 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.010853 |
|
|||
|
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | 0.004170 |
|
|||
|
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.006140 |
|
|||
|
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.010853 |
|
|||
|
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | 0.010169 |
|
|||
|
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | 0.004170 |
|
|||
|
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | -0.006895 |
|
|||
|
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | 0.004639 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | 0.010488 |
|
|||
|
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | 0.003663 |
|
|||
|
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.011604 |
|
|||
|
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | -0.005082 |
|
|||
|
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | -0.011470 |
|
|||
|
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | 0.003602 |
|
|||
|
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | 0.004715 |
|
|||
|
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.007702 |
|
|||
|
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | 0.005380 |
|
|||
|
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.011604 |
|
|||
|
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | -0.005070 |
|
|||
|
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.006049 |
|
|||
|
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.008502 |
|
|||
|
| 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | -0.006833 |
|
|||
|
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | -0.011470 |
|
|||
|
| 1 3 3 1 | 5 1 2 5 | 30 13 | (-) 2387 | 0.003440 |
|
|||
|
| 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.003797 |
|
|||
|
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.007695 |
|
|||
|
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.013842 |
|
|||
|
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | 0.005661 |
|
|||
|
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | 0.004715 |
|
|||
|
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.006141 |
|
|||
|
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.010853 |
|
|||
|
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | -0.004170 |
|
|||
|
| 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | 0.005898 |
|
|||
|
| 1 1 3 3 | 3 1 2 2 | 28 26 | (-) 2343 | -0.003578 |
|
|||
|
| 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | -0.006141 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.010853 |
|
|||
|
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | -0.004170 |
|
|||
|
| 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | 0.004182 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9746
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199324
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003287
|
|||
|
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= 0.728457
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.593423 16.147872
|
|||
|
2 0.728471 19.822698
|
|||
|
|
|||
|
Converged root to diff. -0.000014 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -458.404688947901548
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1479 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5013 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2465 % / 1.2522 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1071
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.980937 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.040977 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.029835 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.036659 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.029835 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.036659 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9841
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198496
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024484
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.8227 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3641 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1123 % / 0.5236 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.5008
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 34 | | 0.815355 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.375262 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.375262 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.018635 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.017715 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | 0.016805 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.017715 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | 0.016805 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | 0.016029 |
|
|||
|
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | -0.016029 |
|
|||
|
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | 0.016029 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | -0.016029 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9742
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199363
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015948
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.593423
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.593470 16.149152
|
|||
|
|
|||
|
Converged root to diff. -0.000047 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -458.539689274388195
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1492 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5088 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2453 % / 1.2459 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1278
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.980977 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.040872 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.029717 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.036570 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.029717 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.036570 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9841
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198503
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024423
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
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= 0.880271
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4254667952 11.5775404325
|
|||
|
2 0.6395611870 17.4033451859
|
|||
|
3 0.8789747544 23.9181197519
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -458.707692919989142
|
|||
|
@@ 2 2 -458.493598528156269
|
|||
|
@@ 2 3 -458.254184960813234
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5775 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8818 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1182 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5740
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.981853 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.081590 |
|
|||
|
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | 0.037695 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.058073 |
|
|||
|
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.036693 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196857
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035317
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4033 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3846 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6154 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1020
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 25 | | 0.973362 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.043407 |
|
|||
|
| 1 1 2 1 | 2 6 1 3 | 17 22 | 710 | 0.033124 |
|
|||
|
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.051318 |
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.051287 |
|
|||
|
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.032874 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.032874 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9787
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197367
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032344
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.9181 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9604 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0396 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8739
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 2 | 26 | | 0.962485 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.041992 |
|
|||
|
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.051433 |
|
|||
|
| 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.065287 |
|
|||
|
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.045245 |
|
|||
|
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | -0.043739 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9690
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195919
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040198
|
|||
|
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= 0.878975
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.425467 11.577552
|
|||
|
2 0.639562 17.403373
|
|||
|
3 0.878975 23.918135
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -458.254184391169474
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5776 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8818 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1182 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5740
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.981853 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.081590 |
|
|||
|
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | 0.037695 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.058073 |
|
|||
|
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.036693 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196857
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035317
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4034 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3846 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6154 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1020
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 25 | | 0.973362 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.043407 |
|
|||
|
| 1 1 2 1 | 2 6 1 3 | 17 22 | 710 | 0.033124 |
|
|||
|
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.051318 |
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.051287 |
|
|||
|
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.032874 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.032874 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9787
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197367
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032344
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.9181 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9604 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0396 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8739
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 2 | 26 | | 0.962486 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.041992 |
|
|||
|
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.051433 |
|
|||
|
| 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.065287 |
|
|||
|
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.045245 |
|
|||
|
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | -0.043739 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9690
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195919
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040198
|
|||
|
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= 0.639562
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.425582 11.580688
|
|||
|
2 0.639749 17.408458
|
|||
|
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= 0.639749
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.425582 11.580687
|
|||
|
2 0.639749 17.408455
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -458.493410750035252
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5807 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9044 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0956 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5950
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.981971 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.081204 |
|
|||
|
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | 0.037582 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.057697 |
|
|||
|
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.036505 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9884
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196880
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035189
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4085 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3954 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6046 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1150
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 25 | | 0.973421 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.043337 |
|
|||
|
| 1 1 2 1 | 2 6 1 3 | 17 22 | 710 | 0.033067 |
|
|||
|
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.051185 |
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.051090 |
|
|||
|
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.032842 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.032842 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9787
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197378
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032278
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.425582
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.425675 11.583213
|
|||
|
|
|||
|
Converged root to diff. -0.000093 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -458.707484446257354
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5832 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9216 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0784 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6111
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.982060 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.080907 |
|
|||
|
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | 0.037502 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.057413 |
|
|||
|
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.036361 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9884
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196898
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035090
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4587
|
|||
|
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= 0.847963
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4115757251 11.1995451862
|
|||
|
2 0.5888853924 16.0243866671
|
|||
|
3 0.8470440190 23.0492402429
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -458.721583990117608
|
|||
|
@@ 2 2 -458.544274322820058
|
|||
|
@@ 2 3 -458.286115696211368
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1995 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1308 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1844 % / 0.6848 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6795
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.990657 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.032744 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.020575 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.029879 |
|
|||
|
| 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | -0.018709 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9920
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199129
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018646
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0244 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4624 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0747 % / 0.4629 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6024
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 25 | | 0.970886 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.021781 |
|
|||
|
| 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | 0.015744 |
|
|||
|
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.016938 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.016938 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9716
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199462
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014664
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0492 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0148 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1426 % / 0.8426 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0253
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 2 | 26 | | 0.957666 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.021257 |
|
|||
|
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.029243 |
|
|||
|
| 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.026073 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9587
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199012
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019851
|
|||
|
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= 0.847044
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.411576 11.199543
|
|||
|
2 0.588886 16.024400
|
|||
|
3 0.847044 23.049241
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -458.286115678188821
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1995 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1308 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1844 % / 0.6848 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6795
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.990657 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.032744 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.020575 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.029879 |
|
|||
|
| 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | -0.018709 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9920
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199129
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018646
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0244 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4624 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0747 % / 0.4629 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6024
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 25 | | 0.970886 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.021781 |
|
|||
|
| 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | 0.015744 |
|
|||
|
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.016938 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.016938 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9716
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199462
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014664
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0492 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0148 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1426 % / 0.8426 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0253
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 2 | 26 | | 0.957667 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.021257 |
|
|||
|
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.029243 |
|
|||
|
| 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.026073 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9587
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199012
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019851
|
|||
|
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= 0.588886
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.411688 11.202588
|
|||
|
2 0.589061 16.029158
|
|||
|
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= 0.589061
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.411688 11.202588
|
|||
|
2 0.589061 16.029156
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -458.544099045845599
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2026 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1376 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1829 % / 0.6795 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7215
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.990695 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.032581 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.020413 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.029684 |
|
|||
|
| 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | -0.018611 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9921
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199136
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018573
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0292 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4644 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0744 % / 0.4612 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6275
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 25 | | 0.970908 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.021725 |
|
|||
|
| 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | 0.015717 |
|
|||
|
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.016919 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.016919 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9716
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199464
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014637
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.411688
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.411758 11.204515
|
|||
|
|
|||
|
Converged root to diff. -0.000071 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -458.721401338636042
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2045 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1414 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1820 % / 0.6765 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7459
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.990716 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.032492 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.020328 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.029580 |
|
|||
|
| 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | -0.018554 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9921
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199140
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018532
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
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= 0.880271
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4254667952 11.5775404325
|
|||
|
2 0.6395611870 17.4033451859
|
|||
|
3 0.8789747544 23.9181197519
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -458.707692919989142
|
|||
|
@@ 3 2 -458.493598528156269
|
|||
|
@@ 3 3 -458.254184960813234
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5775 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8818 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1182 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5740
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.981853 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.036693 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.058073 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.081590 |
|
|||
|
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | 0.037695 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196857
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035317
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4033 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3846 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6154 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1020
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 27 | | 0.973362 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 2 1 | 1 6 2 3 | 17 22 | 710 | 0.033124 |
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.032874 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.043407 |
|
|||
|
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.051318 |
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.051287 |
|
|||
|
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.032874 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9787
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197367
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032344
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.9181 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9604 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0396 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8739
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 2 | 28 | | 0.962485 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.045245 |
|
|||
|
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | -0.043739 |
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.041992 |
|
|||
|
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.051433 |
|
|||
|
| 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | -0.065287 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9690
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195919
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040198
|
|||
|
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= 0.878975
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.425467 11.577552
|
|||
|
2 0.639562 17.403373
|
|||
|
3 0.878975 23.918135
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -458.254184391169474
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5776 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8818 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1182 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5740
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.981853 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.036693 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.058073 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.081590 |
|
|||
|
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | 0.037695 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196857
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035317
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4034 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3846 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6154 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1020
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 27 | | 0.973362 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 2 1 | 1 6 2 3 | 17 22 | 710 | 0.033124 |
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.032874 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.043407 |
|
|||
|
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.051318 |
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.051287 |
|
|||
|
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.032874 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9787
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197367
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032344
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.9181 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9604 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0396 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8739
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 2 | 28 | | 0.962486 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.045245 |
|
|||
|
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | -0.043739 |
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.041992 |
|
|||
|
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.051433 |
|
|||
|
| 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | -0.065287 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9690
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195919
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040198
|
|||
|
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= 0.639562
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.425582 11.580688
|
|||
|
2 0.639749 17.408458
|
|||
|
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= 0.639749
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.425582 11.580687
|
|||
|
2 0.639749 17.408455
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -458.493410750035252
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5807 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9044 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0956 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5950
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.981971 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.036505 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.057697 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.081204 |
|
|||
|
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | 0.037582 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9884
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196880
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035189
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4085 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3954 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6046 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1150
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 27 | | 0.973421 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 2 1 | 1 6 2 3 | 17 22 | 710 | 0.033067 |
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.032842 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.043337 |
|
|||
|
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.051185 |
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.051090 |
|
|||
|
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.032842 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9787
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197378
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032278
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.425582
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.425675 11.583213
|
|||
|
|
|||
|
Converged root to diff. -0.000093 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -458.707484446257354
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5832 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9216 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0784 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6111
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.982060 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.036361 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.057413 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.080907 |
|
|||
|
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | 0.037502 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9884
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196898
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035090
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4587
|
|||
|
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= 0.847963
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4115757251 11.1995451862
|
|||
|
2 0.5888853924 16.0243866671
|
|||
|
3 0.8470440190 23.0492402429
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -458.721583990117608
|
|||
|
@@ 3 2 -458.544274322820058
|
|||
|
@@ 3 3 -458.286115696211368
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1995 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1308 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1844 % / 0.6848 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6795
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.990657 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.029879 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.032744 |
|
|||
|
| 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | -0.018709 |
|
|||
|
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.020575 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9920
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199129
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018646
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0244 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4624 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0747 % / 0.4629 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6024
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 27 | | 0.970886 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | 0.015744 |
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.016938 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.021781 |
|
|||
|
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.016938 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9716
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199462
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014664
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0492 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0148 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1426 % / 0.8426 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0253
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 2 | 28 | | 0.957666 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.021257 |
|
|||
|
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.029243 |
|
|||
|
| 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | 0.026073 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9587
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199012
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019851
|
|||
|
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= 0.847044
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.411576 11.199543
|
|||
|
2 0.588886 16.024400
|
|||
|
3 0.847044 23.049241
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -458.286115678188821
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1995 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1308 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1844 % / 0.6848 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6795
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.990657 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.029879 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.032744 |
|
|||
|
| 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | -0.018709 |
|
|||
|
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.020575 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9920
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199129
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018646
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0244 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4624 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0747 % / 0.4629 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6024
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 27 | | 0.970886 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | 0.015744 |
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.016938 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.021781 |
|
|||
|
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.016938 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9716
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199462
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014664
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0492 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0148 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1426 % / 0.8426 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0253
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 2 | 28 | | 0.957667 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.021257 |
|
|||
|
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.029243 |
|
|||
|
| 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | 0.026073 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9587
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199012
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019851
|
|||
|
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= 0.588886
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.411688 11.202588
|
|||
|
2 0.589061 16.029158
|
|||
|
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= 0.589061
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.411688 11.202588
|
|||
|
2 0.589061 16.029156
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -458.544099045845655
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2026 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1376 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1829 % / 0.6795 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7215
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.990695 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.029684 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.032581 |
|
|||
|
| 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | -0.018611 |
|
|||
|
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.020413 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9921
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199136
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018573
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0292 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4644 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0744 % / 0.4612 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6275
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 27 | | 0.970908 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | 0.015717 |
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.016919 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.021725 |
|
|||
|
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.016919 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9716
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199464
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014637
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.411688
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.411758 11.204515
|
|||
|
|
|||
|
Converged root to diff. -0.000071 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -458.721401338636042
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2045 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1414 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1820 % / 0.6765 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7459
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.990716 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.029580 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.032492 |
|
|||
|
| 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | -0.018554 |
|
|||
|
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.020328 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9921
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199140
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018532
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1990
|
|||
|
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= 0.947106
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8381704300 22.8077776049
|
|||
|
2 0.8391695986 22.8349663636
|
|||
|
3 0.9452553634 25.7217068709
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -458.294989285152383
|
|||
|
@@ 4 2 -458.293990116623945
|
|||
|
@@ 4 3 -458.187904351747875
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8078 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1772 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8228 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8673
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | -0.693327 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.693327 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | -0.007799 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | -0.019813 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | 0.007799 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | 0.009963 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | -0.009963 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | 0.024389 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | 0.007013 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | 0.019813 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.024389 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.007013 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.015132 |
|
|||
|
| 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | 0.008515 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.030410 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.030410 |
|
|||
|
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007122 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.013246 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.022079 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.022079 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014420 |
|
|||
|
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.008769 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | -0.007217 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.010674 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.030410 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.022079 |
|
|||
|
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.007122 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014420 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.015132 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.013246 |
|
|||
|
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.008769 |
|
|||
|
| 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | -0.008515 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | 0.007217 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.030410 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.022079 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.010674 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.029577 |
|
|||
|
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.020023 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.024507 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.018147 |
|
|||
|
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | 0.008405 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.029577 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.029577 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.018147 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.020023 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.006909 |
|
|||
|
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.020023 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | -0.008405 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.029577 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.020023 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.024507 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.006909 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.024507 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.024507 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | 0.021830 |
|
|||
|
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.019885 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | -0.021830 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.023695 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.011846 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007419 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.013660 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.012896 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.011420 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.019885 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.023695 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | 0.008247 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007341 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | 0.008530 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.013660 |
|
|||
|
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | -0.021830 |
|
|||
|
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.019885 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | 1531 | -0.006767 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | 1843 | 0.006767 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.021830 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.023695 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | -0.008247 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.012896 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.011420 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.019885 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.023695 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.011846 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007419 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | -0.008530 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.013660 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007341 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.013660 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197157
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006721
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8350 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8085 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1915 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5076
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.693680 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.693680 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.053720 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9825
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196783
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035729
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.7217 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2818 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7182 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9824
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 16 | | 0.694115 |
|
|||
|
| 3 2 | 2 2 | 10 | | -0.694115 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.012949 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.012949 |
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 14 11 | 344 | 0.008916 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 11 14 | 440 | -0.008916 |
|
|||
|
| 1 2 3 1 | 8 2 1 4 | 25 11 | 355 | 0.016063 |
|
|||
|
| 1 2 3 1 | 1 2 2 4 | 26 11 | 356 | -0.015091 |
|
|||
|
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.032351 |
|
|||
|
| 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | 0.009289 |
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.032351 |
|
|||
|
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.012105 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.025945 |
|
|||
|
| 1 2 3 1 | 2 2 2 5 | 27 14 | 456 | -0.031050 |
|
|||
|
| 1 2 3 1 | 8 2 2 5 | 33 14 | 462 | 0.031050 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.032351 |
|
|||
|
| 3 1 1 2 | 2 2 5 1 | 14 17 | 542 | -0.031050 |
|
|||
|
| 3 1 1 2 | 2 4 4 2 | 11 27 | 869 | -0.016063 |
|
|||
|
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.012105 |
|
|||
|
| 3 1 1 2 | 2 5 4 2 | 11 28 | 902 | 0.015091 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.025945 |
|
|||
|
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.032351 |
|
|||
|
| 3 1 1 2 | 2 6 5 2 | 14 29 | 938 | -0.031050 |
|
|||
|
| 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | -0.009289 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.012400 |
|
|||
|
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.017035 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.007622 |
|
|||
|
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | -0.013604 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.012400 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.012400 |
|
|||
|
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.017035 |
|
|||
|
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.017035 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.012400 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.017035 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.007622 |
|
|||
|
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | -0.013604 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.007622 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.007622 |
|
|||
|
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | -0.013604 |
|
|||
|
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | 0.013604 |
|
|||
|
| 4 1 1 1 | 1 5 3 2 | 3 13 | 1296 | -0.023308 |
|
|||
|
| 4 1 1 1 | 1 8 4 2 | 4 16 | 1348 | 0.024511 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.011154 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.022973 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.013321 |
|
|||
|
| 4 1 1 1 | 1 6 2 4 | 2 30 | 1584 | -0.011895 |
|
|||
|
| 4 1 1 1 | 1 6 3 4 | 3 30 | 1585 | 0.023308 |
|
|||
|
| 4 1 1 1 | 1 6 4 4 | 4 30 | 1586 | 0.007021 |
|
|||
|
| 4 1 1 1 | 1 7 2 4 | 2 31 | 1601 | -0.006916 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.008873 |
|
|||
|
| 4 1 1 1 | 1 7 4 4 | 4 31 | 1603 | 0.014982 |
|
|||
|
| 4 1 1 1 | 1 2 4 5 | 4 34 | 1654 | 0.011894 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | -0.010122 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.008103 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.011154 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | 0.009416 |
|
|||
|
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | -0.009024 |
|
|||
|
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.021559 |
|
|||
|
| 3 1 2 1 | 3 6 2 4 | 11 30 | 1593 | -0.024511 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | 0.006640 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.008873 |
|
|||
|
| 3 1 2 1 | 2 1 2 5 | 10 33 | 1643 | -0.012527 |
|
|||
|
| 3 1 2 1 | 3 1 2 5 | 11 33 | 1644 | 0.013280 |
|
|||
|
| 3 1 2 1 | 2 2 2 5 | 10 34 | 1660 | 0.020361 |
|
|||
|
| 2 1 3 1 | 3 4 1 2 | 14 12 | 1290 | 0.023308 |
|
|||
|
| 2 1 3 1 | 1 7 2 2 | 15 15 | 1342 | -0.024511 |
|
|||
|
| 2 1 3 1 | 2 1 1 5 | 13 33 | 1646 | -0.007657 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.011154 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | -0.009416 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | 0.010122 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.008103 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.011154 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.022973 |
|
|||
|
| 4 3 1 3 | 1 3 2 2 | 2 52 | 1958 | 0.007657 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.013321 |
|
|||
|
| 3 3 2 3 | 3 2 1 1 | 8 48 | 1896 | 0.011895 |
|
|||
|
| 3 3 2 3 | 1 2 2 1 | 9 48 | 1897 | 0.023308 |
|
|||
|
| 3 3 2 3 | 2 2 2 1 | 10 48 | 1898 | -0.007021 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | -0.006640 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.008873 |
|
|||
|
| 3 3 2 3 | 2 3 2 2 | 10 52 | 1966 | -0.020361 |
|
|||
|
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.009024 |
|
|||
|
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.021559 |
|
|||
|
| 2 3 3 3 | 3 2 2 1 | 17 48 | 1905 | -0.024511 |
|
|||
|
| 2 3 3 3 | 3 3 1 1 | 14 49 | 1919 | 0.006916 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.008873 |
|
|||
|
| 2 3 3 3 | 2 3 2 1 | 16 49 | 1921 | -0.014982 |
|
|||
|
| 2 3 3 3 | 2 2 2 2 | 16 51 | 1955 | 0.012527 |
|
|||
|
| 2 3 3 3 | 3 2 2 2 | 17 51 | 1956 | -0.013280 |
|
|||
|
| 2 3 3 3 | 2 3 2 2 | 16 52 | 1972 | -0.011894 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9945
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197263
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006595
|
|||
|
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= 0.945255
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.838172 22.807815
|
|||
|
2 0.839171 22.835016
|
|||
|
3 0.945257 25.721745
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -458.187902954907827
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8078 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1772 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8228 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8673
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | -0.693327 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.693327 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | -0.007799 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | -0.019813 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | 0.007799 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | 0.009963 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | -0.009963 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | 0.024389 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | 0.007013 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | 0.019813 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.024389 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.007013 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.015132 |
|
|||
|
| 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | 0.008515 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.030410 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.030410 |
|
|||
|
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007122 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.013246 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.022079 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.022079 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014420 |
|
|||
|
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.008769 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | -0.007217 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.010674 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.030410 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.022079 |
|
|||
|
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.007122 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014420 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.015132 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.013246 |
|
|||
|
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.008769 |
|
|||
|
| 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | -0.008515 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | 0.007217 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.030410 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.022079 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.010674 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.029577 |
|
|||
|
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.020023 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.024507 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.018147 |
|
|||
|
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | 0.008405 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.029577 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.029577 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.018147 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.020023 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.006909 |
|
|||
|
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.020023 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | -0.008405 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.029577 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.020023 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.024507 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.006909 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.024507 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.024507 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | 0.021830 |
|
|||
|
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.019885 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | -0.021830 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.023695 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.011846 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007419 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.013660 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.012896 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.011420 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.019885 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.023695 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | 0.008247 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007341 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | 0.008530 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.013660 |
|
|||
|
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | -0.021830 |
|
|||
|
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.019885 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | 1531 | -0.006767 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | 1843 | 0.006767 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.021830 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.023695 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | -0.008247 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.012896 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.011420 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.019885 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.023695 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.011846 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007419 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | -0.008530 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.013660 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007341 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.013660 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197157
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006721
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8350 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8085 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1915 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5076
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.693680 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.693680 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.053720 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9825
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196783
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035729
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.7217 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2818 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7182 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9824
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 16 | | 0.694115 |
|
|||
|
| 3 2 | 2 2 | 10 | | -0.694116 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.012949 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.012949 |
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 14 11 | 344 | 0.008916 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 11 14 | 440 | -0.008916 |
|
|||
|
| 1 2 3 1 | 8 2 1 4 | 25 11 | 355 | 0.016063 |
|
|||
|
| 1 2 3 1 | 1 2 2 4 | 26 11 | 356 | -0.015091 |
|
|||
|
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.032351 |
|
|||
|
| 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | 0.009289 |
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.032351 |
|
|||
|
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.012105 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.025945 |
|
|||
|
| 1 2 3 1 | 2 2 2 5 | 27 14 | 456 | -0.031050 |
|
|||
|
| 1 2 3 1 | 8 2 2 5 | 33 14 | 462 | 0.031050 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.032351 |
|
|||
|
| 3 1 1 2 | 2 2 5 1 | 14 17 | 542 | -0.031050 |
|
|||
|
| 3 1 1 2 | 2 4 4 2 | 11 27 | 869 | -0.016063 |
|
|||
|
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.012105 |
|
|||
|
| 3 1 1 2 | 2 5 4 2 | 11 28 | 902 | 0.015091 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.025945 |
|
|||
|
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.032351 |
|
|||
|
| 3 1 1 2 | 2 6 5 2 | 14 29 | 938 | -0.031050 |
|
|||
|
| 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | -0.009289 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.012400 |
|
|||
|
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.017035 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.007622 |
|
|||
|
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | -0.013603 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.012400 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.012400 |
|
|||
|
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.017035 |
|
|||
|
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.017035 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.012400 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.017035 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.007622 |
|
|||
|
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | -0.013603 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.007622 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.007622 |
|
|||
|
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | -0.013603 |
|
|||
|
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | 0.013603 |
|
|||
|
| 4 1 1 1 | 1 5 3 2 | 3 13 | 1296 | -0.023308 |
|
|||
|
| 4 1 1 1 | 1 8 4 2 | 4 16 | 1348 | 0.024511 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.011154 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.022973 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.013321 |
|
|||
|
| 4 1 1 1 | 1 6 2 4 | 2 30 | 1584 | -0.011895 |
|
|||
|
| 4 1 1 1 | 1 6 3 4 | 3 30 | 1585 | 0.023308 |
|
|||
|
| 4 1 1 1 | 1 6 4 4 | 4 30 | 1586 | 0.007021 |
|
|||
|
| 4 1 1 1 | 1 7 2 4 | 2 31 | 1601 | -0.006916 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.008873 |
|
|||
|
| 4 1 1 1 | 1 7 4 4 | 4 31 | 1603 | 0.014982 |
|
|||
|
| 4 1 1 1 | 1 2 4 5 | 4 34 | 1654 | 0.011894 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | -0.010122 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.008103 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.011154 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | 0.009417 |
|
|||
|
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | -0.009024 |
|
|||
|
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.021559 |
|
|||
|
| 3 1 2 1 | 3 6 2 4 | 11 30 | 1593 | -0.024511 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | 0.006640 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.008873 |
|
|||
|
| 3 1 2 1 | 2 1 2 5 | 10 33 | 1643 | -0.012527 |
|
|||
|
| 3 1 2 1 | 3 1 2 5 | 11 33 | 1644 | 0.013280 |
|
|||
|
| 3 1 2 1 | 2 2 2 5 | 10 34 | 1660 | 0.020361 |
|
|||
|
| 2 1 3 1 | 3 4 1 2 | 14 12 | 1290 | 0.023308 |
|
|||
|
| 2 1 3 1 | 1 7 2 2 | 15 15 | 1342 | -0.024511 |
|
|||
|
| 2 1 3 1 | 2 1 1 5 | 13 33 | 1646 | -0.007657 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.011154 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | -0.009416 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | 0.010122 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.008103 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.011154 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.022973 |
|
|||
|
| 4 3 1 3 | 1 3 2 2 | 2 52 | 1958 | 0.007657 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.013321 |
|
|||
|
| 3 3 2 3 | 3 2 1 1 | 8 48 | 1896 | 0.011895 |
|
|||
|
| 3 3 2 3 | 1 2 2 1 | 9 48 | 1897 | 0.023308 |
|
|||
|
| 3 3 2 3 | 2 2 2 1 | 10 48 | 1898 | -0.007021 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | -0.006640 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.008873 |
|
|||
|
| 3 3 2 3 | 2 3 2 2 | 10 52 | 1966 | -0.020361 |
|
|||
|
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.009024 |
|
|||
|
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.021559 |
|
|||
|
| 2 3 3 3 | 3 2 2 1 | 17 48 | 1905 | -0.024511 |
|
|||
|
| 2 3 3 3 | 3 3 1 1 | 14 49 | 1919 | 0.006916 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.008873 |
|
|||
|
| 2 3 3 3 | 2 3 2 1 | 16 49 | 1921 | -0.014982 |
|
|||
|
| 2 3 3 3 | 2 2 2 2 | 16 51 | 1955 | 0.012527 |
|
|||
|
| 2 3 3 3 | 3 2 2 2 | 17 51 | 1956 | -0.013280 |
|
|||
|
| 2 3 3 3 | 2 3 2 2 | 16 52 | 1972 | -0.011894 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9945
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197263
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006595
|
|||
|
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= 0.839171
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.838254 22.810050
|
|||
|
2 0.839278 22.837913
|
|||
|
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= 0.839278
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.838254 22.810048
|
|||
|
2 0.839278 22.837910
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -458.293881941657844
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8100 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1827 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8173 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8732
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | -0.693351 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.693351 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | -0.007795 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | -0.019805 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | 0.007795 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | 0.009951 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | -0.009951 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | 0.024371 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | 0.007013 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | 0.019805 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.024371 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.007013 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.015121 |
|
|||
|
| 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | 0.008508 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.030396 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.030396 |
|
|||
|
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007107 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.013228 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.022065 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.022065 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014416 |
|
|||
|
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.008760 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | -0.007214 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.010671 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.030396 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.022065 |
|
|||
|
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.007107 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014416 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.015121 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.013228 |
|
|||
|
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.008760 |
|
|||
|
| 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | -0.008508 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | 0.007214 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.030396 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.022065 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.010671 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.029553 |
|
|||
|
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.019997 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.024499 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.017968 |
|
|||
|
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | 0.008380 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.029553 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.029553 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.017968 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.019997 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.006893 |
|
|||
|
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.019997 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | -0.008380 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.029553 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.019997 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.024499 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.006893 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.024499 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.024499 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | 0.021813 |
|
|||
|
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.019865 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | -0.021813 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.023672 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.011840 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007410 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.013652 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.012867 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.011413 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.019865 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.023672 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | 0.008234 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007315 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | 0.008522 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.013652 |
|
|||
|
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | -0.021813 |
|
|||
|
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.019865 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | 1531 | -0.006756 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | 1843 | 0.006756 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.021813 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.023672 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | -0.008234 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.012867 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.011413 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.019865 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.023672 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.011840 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007410 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | -0.008522 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.013652 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007315 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.013652 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197163
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006714
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8379 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8316 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1684 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5283
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.693768 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.693768 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.052590 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9825
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196806
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035600
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.838254
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.838255 22.810068
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -458.294905126791662
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8101 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1827 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8173 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8732
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | -0.693351 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.693351 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | -0.007795 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | -0.019805 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | 0.007795 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | 0.009951 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | -0.009951 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | 0.024371 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | 0.007013 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | 0.019805 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.024371 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.007013 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.015121 |
|
|||
|
| 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | 0.008508 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.030396 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.030396 |
|
|||
|
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007107 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.013228 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.022065 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.022065 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014416 |
|
|||
|
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.008760 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | -0.007214 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.010671 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.030396 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.022065 |
|
|||
|
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.007107 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014416 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.015121 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.013228 |
|
|||
|
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.008760 |
|
|||
|
| 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | -0.008508 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | 0.007214 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.030396 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.022065 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.010671 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.029553 |
|
|||
|
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.019997 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.024499 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.017968 |
|
|||
|
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | 0.008380 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.029553 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.029553 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.017968 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.019997 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.006893 |
|
|||
|
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.019997 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | -0.008380 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.029553 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.019997 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.024499 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.006893 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.024499 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.024499 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | 0.021813 |
|
|||
|
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.019865 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | -0.021813 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.023672 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.011840 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007410 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.013652 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.012867 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.011413 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.019865 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.023672 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | 0.008234 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007315 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | 0.008522 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.013652 |
|
|||
|
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | -0.021813 |
|
|||
|
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.019865 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | 1531 | -0.006756 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | 1843 | 0.006756 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.021813 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.023672 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | -0.008234 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.012867 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.011413 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.019865 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.023672 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.011840 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007410 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | -0.008522 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.013652 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007315 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.013652 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197163
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006714
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3963
|
|||
|
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= 0.906477
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8033693241 21.8607913415
|
|||
|
2 0.8387077742 22.8223994824
|
|||
|
3 0.9048287798 24.6216435704
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -458.329790391047027
|
|||
|
@@ 4 2 -458.294451941024590
|
|||
|
@@ 4 3 -458.228330935416807
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8608 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3629 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0955 % / 0.5417 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.4884
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.699391 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.699391 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | 0.003633 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | 0.009456 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | -0.003633 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.004811 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | 0.004525 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | 0.004811 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.011372 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | -0.003389 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.004525 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.009456 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | 0.011372 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | 0.003389 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008809 |
|
|||
|
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.006659 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007561 |
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.006440 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.004925 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014868 |
|
|||
|
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003331 |
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.003553 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006472 |
|
|||
|
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.005735 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.008147 |
|
|||
|
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003684 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | -0.004644 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.011012 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007114 |
|
|||
|
| 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003617 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003812 |
|
|||
|
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003876 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.005121 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.004925 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014868 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.003553 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | -0.004644 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.011012 |
|
|||
|
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003331 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007114 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008809 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006472 |
|
|||
|
| 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003617 |
|
|||
|
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.006659 |
|
|||
|
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.005735 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.003812 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007561 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.008147 |
|
|||
|
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003876 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.006440 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.005121 |
|
|||
|
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003684 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.007521 |
|
|||
|
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | 0.003272 |
|
|||
|
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.004606 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | 0.004803 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.009289 |
|
|||
|
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.004755 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.015106 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.007521 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.009289 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.010107 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.003720 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.004755 |
|
|||
|
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.003272 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.013238 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.015106 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.010107 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | 0.007349 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.012202 |
|
|||
|
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.004606 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.003720 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | -0.008989 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | 0.012202 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | -0.004803 |
|
|||
|
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003968 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004351 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.011035 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.012587 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | -0.003549 |
|
|||
|
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | 0.003706 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004354 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | 0.003615 |
|
|||
|
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.003320 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.006216 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.006413 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.006599 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.009882 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | -0.006102 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | -0.005038 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004415 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003210 |
|
|||
|
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006933 |
|
|||
|
| 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | 0.003254 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | -0.004043 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.006639 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.004126 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003244 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003932 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003306 |
|
|||
|
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005307 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.004126 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003244 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003932 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003306 |
|
|||
|
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003968 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004351 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.011035 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | -0.006102 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | -0.005038 |
|
|||
|
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.003320 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.006216 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.006413 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.006599 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.009882 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | -0.012587 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | -0.003549 |
|
|||
|
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | 0.003706 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005307 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004354 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | -0.004043 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | 0.006639 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004415 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003210 |
|
|||
|
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006933 |
|
|||
|
| 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | 0.003254 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | 0.003615 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9921
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199362
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003193
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8224 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9365 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1473 % / 0.9162 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6452
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.700094 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.700094 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.039695 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.022954 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9911
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198934
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020625
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.6216 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4621 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0664 % / 0.4715 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.5982
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 16 | | 0.695709 |
|
|||
|
| 3 2 | 2 2 | 10 | | 0.695709 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.016569 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.016569 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199461
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014668
|
|||
|
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= 0.904829
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.803370 21.860817
|
|||
|
2 0.838709 22.822426
|
|||
|
3 0.904830 24.621669
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -458.228329995723072
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8608 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3629 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0955 % / 0.5417 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.4884
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.699391 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.699391 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | 0.003633 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | 0.009456 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | -0.003633 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.004811 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | 0.004525 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | 0.004811 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.011372 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | -0.003389 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.004525 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.009456 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | 0.011372 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | 0.003389 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008809 |
|
|||
|
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.006659 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007561 |
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.006440 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.004925 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014868 |
|
|||
|
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003331 |
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.003553 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006472 |
|
|||
|
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.005735 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.008147 |
|
|||
|
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003684 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | -0.004644 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.011012 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007114 |
|
|||
|
| 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003617 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003812 |
|
|||
|
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003876 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.005121 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.004925 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014868 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.003553 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | -0.004644 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.011012 |
|
|||
|
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003331 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007114 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008809 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006472 |
|
|||
|
| 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003617 |
|
|||
|
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.006659 |
|
|||
|
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.005735 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.003812 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007561 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.008147 |
|
|||
|
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003876 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.006440 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.005121 |
|
|||
|
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003684 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.007521 |
|
|||
|
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | 0.003272 |
|
|||
|
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.004606 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | 0.004803 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.009289 |
|
|||
|
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.004755 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.015106 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.007521 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.009289 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.010107 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.003720 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.004755 |
|
|||
|
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.003272 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.013238 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.015106 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.010107 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | 0.007349 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.012202 |
|
|||
|
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.004606 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.003720 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | -0.008989 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | 0.012202 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | -0.004803 |
|
|||
|
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003968 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004351 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.011035 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.012587 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | -0.003549 |
|
|||
|
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | 0.003706 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004354 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | 0.003615 |
|
|||
|
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.003320 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.006216 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.006413 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.006599 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.009882 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | -0.006102 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | -0.005038 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004415 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003210 |
|
|||
|
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006933 |
|
|||
|
| 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | 0.003254 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | -0.004043 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.006639 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.004126 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003244 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003932 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003306 |
|
|||
|
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005307 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.004126 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003244 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003932 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003306 |
|
|||
|
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003968 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004351 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.011035 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | -0.006102 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | -0.005038 |
|
|||
|
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.003320 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.006216 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.006413 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.006599 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.009882 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | -0.012587 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | -0.003549 |
|
|||
|
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | 0.003706 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005307 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004354 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | -0.004043 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | 0.006639 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004415 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003210 |
|
|||
|
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006933 |
|
|||
|
| 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | 0.003254 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | 0.003615 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9921
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199362
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003193
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8224 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9365 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1473 % / 0.9162 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6452
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.700094 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.700094 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.039695 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.022954 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9911
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198934
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020625
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.6217 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4621 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0664 % / 0.4715 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.5982
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 16 | | 0.695710 |
|
|||
|
| 3 2 | 2 2 | 10 | | 0.695710 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.016569 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.016569 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199461
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014668
|
|||
|
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= 0.838709
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.803422 21.862228
|
|||
|
2 0.838779 22.824345
|
|||
|
|
|||
|
Converged root to diff. -0.000071 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -458.294380452374185
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8622 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3637 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0954 % / 0.5410 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.4959
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.699395 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.699395 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | 0.003631 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | 0.009449 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | -0.003631 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.004807 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | 0.004522 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | 0.004807 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.011366 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | -0.003390 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.004522 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.009449 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | 0.011366 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | 0.003390 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008802 |
|
|||
|
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.006656 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007555 |
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.006438 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.004922 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014860 |
|
|||
|
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003330 |
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.003553 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006463 |
|
|||
|
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.005730 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.008143 |
|
|||
|
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003686 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | -0.004642 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.011008 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007105 |
|
|||
|
| 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003615 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003809 |
|
|||
|
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003876 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.005117 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.004922 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014860 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.003553 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | -0.004642 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.011008 |
|
|||
|
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003330 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007105 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008802 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006463 |
|
|||
|
| 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003615 |
|
|||
|
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.006656 |
|
|||
|
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.005730 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.003809 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007555 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.008143 |
|
|||
|
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003876 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.006438 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.005117 |
|
|||
|
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003686 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.007524 |
|
|||
|
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | 0.003270 |
|
|||
|
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.004606 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | 0.004801 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.009274 |
|
|||
|
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.004752 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.015082 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.007524 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.009274 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.010097 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.003717 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.004752 |
|
|||
|
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.003270 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.013235 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.015082 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.010097 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | 0.007345 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.012197 |
|
|||
|
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.004606 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.003717 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | -0.008983 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | 0.012197 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | -0.004801 |
|
|||
|
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003965 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004348 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.011031 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.012580 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | -0.003548 |
|
|||
|
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | 0.003708 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004353 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | 0.003614 |
|
|||
|
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.003314 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.006210 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.006411 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.006597 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.009879 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | -0.006100 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | -0.005035 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004418 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003204 |
|
|||
|
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006930 |
|
|||
|
| 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | 0.003252 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | -0.004041 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.006638 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.004125 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003242 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003930 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003304 |
|
|||
|
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005304 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.004125 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003242 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003930 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003304 |
|
|||
|
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003965 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004348 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.011031 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | -0.006100 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | -0.005035 |
|
|||
|
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.003314 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.006210 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.006411 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.006597 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.009879 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | -0.012580 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | -0.003548 |
|
|||
|
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | 0.003708 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005304 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004353 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | -0.004041 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | 0.006638 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004418 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003204 |
|
|||
|
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006930 |
|
|||
|
| 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | 0.003252 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | 0.003614 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9921
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199363
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003191
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8243 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9452 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1466 % / 0.9081 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6855
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.700134 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.700134 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.038952 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.022828 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9912
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198942
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020540
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.803422
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.803441 21.862746
|
|||
|
|
|||
|
Converged root to diff. -0.000019 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -458.329718550558425
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8627 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3637 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0954 % / 0.5410 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.4959
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.699395 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.699395 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | 0.003631 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | 0.009449 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | -0.003631 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.004807 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | 0.004522 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | 0.004807 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.011366 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | -0.003390 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.004522 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.009449 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | 0.011366 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | 0.003390 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008802 |
|
|||
|
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.006656 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007555 |
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.006438 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.004922 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014860 |
|
|||
|
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003330 |
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.003553 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006463 |
|
|||
|
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.005730 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.008143 |
|
|||
|
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003686 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | -0.004642 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.011008 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007105 |
|
|||
|
| 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003615 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003809 |
|
|||
|
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003876 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.005117 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.004922 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014860 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.003553 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | -0.004642 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.011008 |
|
|||
|
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003330 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007105 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008802 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006463 |
|
|||
|
| 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003615 |
|
|||
|
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.006656 |
|
|||
|
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.005730 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.003809 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007555 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.008143 |
|
|||
|
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003876 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.006438 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.005117 |
|
|||
|
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003686 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.007524 |
|
|||
|
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | 0.003270 |
|
|||
|
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.004606 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | 0.004801 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.009274 |
|
|||
|
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.004752 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.015082 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.007524 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.009274 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.010097 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.003717 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.004752 |
|
|||
|
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.003270 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.013235 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.015082 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.010097 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | 0.007345 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.012197 |
|
|||
|
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.004606 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.003717 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | -0.008983 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | 0.012197 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | -0.004801 |
|
|||
|
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003965 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004348 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.011031 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.012580 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | -0.003548 |
|
|||
|
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | 0.003708 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004353 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | 0.003614 |
|
|||
|
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.003314 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.006210 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.006411 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.006597 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.009879 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | -0.006100 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | -0.005035 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004418 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003204 |
|
|||
|
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006930 |
|
|||
|
| 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | 0.003252 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | -0.004041 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.006638 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.004125 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003242 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003930 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003304 |
|
|||
|
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005304 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.004125 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003242 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003930 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003304 |
|
|||
|
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003965 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004348 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.011031 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | -0.006100 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | -0.005035 |
|
|||
|
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.003314 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.006210 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.006411 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.006597 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.009879 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | -0.012580 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | -0.003548 |
|
|||
|
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | 0.003708 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005304 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004353 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | -0.004041 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | 0.006638 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004418 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003204 |
|
|||
|
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006930 |
|
|||
|
| 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | 0.003252 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | 0.003614 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9921
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199363
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003191
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -458.9642442840
|
|||
|
Total MP2 energy: -459.1168311445
|
|||
|
Total CC2 energy: -459.1171828270
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.6175925 | 16.80555 | 135545.875 | 97.01 |
|
|||
|
| ^1A1 | 2 | 0.8255206 | 22.46356 | 181180.825 | 97.85 |
|
|||
|
| ^1A1 | 3 | 0.8464536 | 23.03317 | 185775.080 | 98.77 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.6030840 | 16.41075 | 132361.631 | 99.13 |
|
|||
|
| ^3A1 | 2 | 0.7336137 | 19.96264 | 161009.590 | 99.67 |
|
|||
|
| ^3A1 | 3 | 0.7803322 | 21.23392 | 171263.128 | 99.61 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.4296019 | 11.69006 | 94286.717 | 98.03 |
|
|||
|
| ^1B1 | 2 | 0.6450217 | 17.55193 | 141565.890 | 98.56 |
|
|||
|
| ^1B1 | 3 | 0.8892867 | 24.19872 | 195175.863 | 98.07 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.4149187 | 11.29051 | 91064.126 | 99.40 |
|
|||
|
| ^3B1 | 2 | 0.5924592 | 16.12164 | 130029.768 | 99.67 |
|
|||
|
| ^3B1 | 3 | 0.8555984 | 23.28202 | 187782.137 | 99.50 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.4296019 | 11.69006 | 94286.717 | 98.03 |
|
|||
|
| ^1B2 | 2 | 0.6450217 | 17.55193 | 141565.890 | 98.56 |
|
|||
|
| ^1B2 | 3 | 0.8892867 | 24.19872 | 195175.863 | 98.07 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.4149187 | 11.29051 | 91064.126 | 99.40 |
|
|||
|
| ^3B2 | 2 | 0.5924592 | 16.12164 | 130029.768 | 99.67 |
|
|||
|
| ^3B2 | 3 | 0.8555984 | 23.28202 | 187782.137 | 99.50 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.8459967 | 23.02074 | 185674.804 | 98.64 |
|
|||
|
| ^1A2 | 2 | 0.8464536 | 23.03317 | 185775.085 | 98.61 |
|
|||
|
| ^1A2 | 3 | 0.9530470 | 25.93373 | 209169.635 | 98.66 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.8088167 | 22.00902 | 177514.735 | 99.65 |
|
|||
|
| ^3A2 | 2 | 0.8481445 | 23.07919 | 186146.194 | 99.59 |
|
|||
|
| ^3A2 | 3 | 0.9100670 | 24.76418 | 199736.608 | 99.72 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -458.4995903713
|
|||
|
2 ^1A1 -458.2916622409
|
|||
|
3 ^1A1 -458.2707292715
|
|||
|
1 ^3A1 -458.5140988548
|
|||
|
2 ^3A1 -458.3835691515
|
|||
|
3 ^3A1 -458.3368505926
|
|||
|
1 ^1B1 -458.6875809305
|
|||
|
2 ^1B1 -458.4721611676
|
|||
|
3 ^1B1 -458.2278961522
|
|||
|
1 ^3B1 -458.7022641361
|
|||
|
2 ^3B1 -458.5247236058
|
|||
|
3 ^3B1 -458.2615844491
|
|||
|
1 ^1B2 -458.6875809305
|
|||
|
2 ^1B2 -458.4721611676
|
|||
|
3 ^1B2 -458.2278961522
|
|||
|
1 ^3B2 -458.7022641361
|
|||
|
2 ^3B2 -458.5247236058
|
|||
|
3 ^3B2 -458.2615844491
|
|||
|
1 ^1A2 -458.2711861632
|
|||
|
2 ^1A2 -458.2707292507
|
|||
|
3 ^1A2 -458.1641358346
|
|||
|
1 ^3A2 -458.3083661748
|
|||
|
2 ^3A2 -458.2690383544
|
|||
|
3 ^3A2 -458.2071158713
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -458.9642442840
|
|||
|
Total RSTAR energy: -459.1171828270
|
|||
|
Total CCSD energy: -459.1309610461
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.6071517 | 16.52144 | 133254.403 | 95.08 |
|
|||
|
| ^1A1 | 2 | 0.8148637 | 22.17357 | 178841.910 | 95.78 |
|
|||
|
| ^1A1 | 3 | 0.8415077 | 22.89859 | 184689.585 | 97.61 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.5940011 | 16.16359 | 130368.170 | 98.67 |
|
|||
|
| ^3A1 | 2 | 0.7294867 | 19.85034 | 160103.815 | 99.40 |
|
|||
|
| ^3A1 | 3 | 0.7761056 | 21.11891 | 170335.500 | 99.37 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.4263884 | 11.60262 | 93581.428 | 97.16 |
|
|||
|
| ^1B1 | 2 | 0.6414756 | 17.45544 | 140787.616 | 97.54 |
|
|||
|
| ^1B1 | 3 | 0.8802713 | 23.95340 | 193197.213 | 96.27 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.4123696 | 11.22115 | 90504.655 | 99.21 |
|
|||
|
| ^3B1 | 2 | 0.5903471 | 16.06416 | 129566.218 | 99.49 |
|
|||
|
| ^3B1 | 3 | 0.8479630 | 23.07425 | 186106.365 | 99.09 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.4263884 | 11.60262 | 93581.428 | 97.16 |
|
|||
|
| ^1B2 | 2 | 0.6414756 | 17.45544 | 140787.616 | 97.54 |
|
|||
|
| ^1B2 | 3 | 0.8802713 | 23.95340 | 193197.213 | 96.27 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.4123696 | 11.22115 | 90504.655 | 99.21 |
|
|||
|
| ^3B2 | 2 | 0.5903471 | 16.06416 | 129566.218 | 99.49 |
|
|||
|
| ^3B2 | 3 | 0.8479630 | 23.07425 | 186106.365 | 99.09 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.8401890 | 22.86270 | 184400.160 | 97.34 |
|
|||
|
| ^1A2 | 2 | 0.8415076 | 22.89859 | 184689.574 | 97.24 |
|
|||
|
| ^1A2 | 3 | 0.9471059 | 25.77206 | 207865.721 | 97.40 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.8053670 | 21.91515 | 176757.625 | 99.41 |
|
|||
|
| ^3A2 | 2 | 0.8409761 | 22.88412 | 184572.912 | 99.14 |
|
|||
|
| ^3A2 | 3 | 0.9064770 | 24.66649 | 198948.700 | 99.48 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -458.5238093071
|
|||
|
2 ^1A1 -458.3160973415
|
|||
|
3 ^1A1 -458.2894533711
|
|||
|
1 ^3A1 -458.5369599533
|
|||
|
2 ^3A1 -458.4014743834
|
|||
|
3 ^3A1 -458.3548553971
|
|||
|
1 ^1B1 -458.7045726838
|
|||
|
2 ^1B1 -458.4894854627
|
|||
|
3 ^1B1 -458.2506897660
|
|||
|
1 ^3B1 -458.7185914928
|
|||
|
2 ^3B1 -458.5406139151
|
|||
|
3 ^3B1 -458.2829980463
|
|||
|
1 ^1B2 -458.7045726838
|
|||
|
2 ^1B2 -458.4894854627
|
|||
|
3 ^1B2 -458.2506897660
|
|||
|
1 ^3B2 -458.7185914928
|
|||
|
2 ^3B2 -458.5406139151
|
|||
|
3 ^3B2 -458.2829980463
|
|||
|
1 ^1A2 -458.2907720907
|
|||
|
2 ^1A2 -458.2894534210
|
|||
|
3 ^1A2 -458.1838551251
|
|||
|
1 ^3A2 -458.3255940408
|
|||
|
2 ^3A2 -458.2899849723
|
|||
|
3 ^3A2 -458.2244840621
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -458.9642442840
|
|||
|
Total RSTAR energy: -459.1309610461
|
|||
|
Total CC3 energy: -459.1331597152
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.6064040 | 16.50109 | 133090.300 | 94.50 |
|
|||
|
| ^1A1 | 2 | 0.8137898 | 22.14435 | 178606.218 | 95.44 |
|
|||
|
| ^1A1 | 3 | 0.8392773 | 22.83790 | 184200.079 | 97.27 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.5934704 | 16.14915 | 130251.705 | 98.51 |
|
|||
|
| ^3A1 | 2 | 0.7284708 | 19.82270 | 159880.852 | 99.36 |
|
|||
|
| ^3A1 | 3 | 0.7749387 | 21.08715 | 170079.382 | 99.32 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.4256753 | 11.58321 | 93424.922 | 96.92 |
|
|||
|
| ^1B1 | 2 | 0.6397490 | 17.40845 | 140408.667 | 97.40 |
|
|||
|
| ^1B1 | 3 | 0.8789753 | 23.91814 | 192912.783 | 95.96 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.4117584 | 11.20452 | 90370.517 | 99.14 |
|
|||
|
| ^3B1 | 2 | 0.5890607 | 16.02916 | 129283.872 | 99.46 |
|
|||
|
| ^3B1 | 3 | 0.8470440 | 23.04924 | 185904.676 | 99.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.4256753 | 11.58321 | 93424.922 | 96.92 |
|
|||
|
| ^1B2 | 2 | 0.6397490 | 17.40845 | 140408.667 | 97.40 |
|
|||
|
| ^1B2 | 3 | 0.8789753 | 23.91814 | 192912.783 | 95.96 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.4117584 | 11.20452 | 90370.517 | 99.14 |
|
|||
|
| ^3B2 | 2 | 0.5890607 | 16.02916 | 129283.872 | 99.46 |
|
|||
|
| ^3B2 | 3 | 0.8470440 | 23.04924 | 185904.676 | 99.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.8382546 | 22.81007 | 183975.615 | 97.18 |
|
|||
|
| ^1A2 | 2 | 0.8392778 | 22.83791 | 184200.178 | 96.83 |
|
|||
|
| ^1A2 | 3 | 0.9452568 | 25.72174 | 207459.877 | 97.28 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.8034412 | 21.86275 | 176334.952 | 99.36 |
|
|||
|
| ^3A2 | 2 | 0.8387793 | 22.82434 | 184090.768 | 98.95 |
|
|||
|
| ^3A2 | 3 | 0.9048297 | 24.62167 | 198587.167 | 99.46 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -458.5267556820
|
|||
|
2 ^1A1 -458.3193699015
|
|||
|
3 ^1A1 -458.2938823950
|
|||
|
1 ^3A1 -458.5396892744
|
|||
|
2 ^3A1 -458.4046889479
|
|||
|
3 ^3A1 -458.3582210239
|
|||
|
1 ^1B1 -458.7074844463
|
|||
|
2 ^1B1 -458.4934107500
|
|||
|
3 ^1B1 -458.2541843912
|
|||
|
1 ^3B1 -458.7214013386
|
|||
|
2 ^3B1 -458.5440990458
|
|||
|
3 ^3B1 -458.2861156782
|
|||
|
1 ^1B2 -458.7074844463
|
|||
|
2 ^1B2 -458.4934107500
|
|||
|
3 ^1B2 -458.2541843912
|
|||
|
1 ^3B2 -458.7214013386
|
|||
|
2 ^3B2 -458.5440990458
|
|||
|
3 ^3B2 -458.2861156782
|
|||
|
1 ^1A2 -458.2949051268
|
|||
|
2 ^1A2 -458.2938819417
|
|||
|
3 ^1A2 -458.1879029549
|
|||
|
1 ^3A2 -458.3297185506
|
|||
|
2 ^3A2 -458.2943804524
|
|||
|
3 ^3A2 -458.2283299957
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 287.384 86.704
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 16 08:14:23 2020
|
|||
|
Host name : nazare094.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 4 minutes 48 seconds
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Total wall time used in DALTON: 1 minute 27 seconds
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Date and time (Linux) : Thu Jan 16 08:14:23 2020
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Host name : nazare094.cluster
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